data_GISSMOMF000535

save_entry_information
   _Entry.Sf_category            entry_information
   _Entry.Sf_framecode           entry_information
   _Entry.ID                     GISSMOMF000535
   _Entry.Title                  N1,N1,4-trimethylbenzene-1-sulfonamide
   _Entry.Type                   non-polymer
   _Entry.Version_type           original
   _Entry.Submission_date        2018-08-18
   _Entry.Accession_date         2018-08-18
   _Entry.Last_release_date      2018-08-18
   _Entry.Original_release_date  2018-08-18
   _Entry.Origination            NMRFAM
   _Entry.NMR_STAR_version       .
   _Entry.DOI                    .
   _Entry.UUID                   .
   _Entry.Details                'GISSMO optimized spin system matrix'

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

     1   '1D-1H spin system simulation'   'National Magnetic Resonance Facility At Madison'   NMRFAM   GISSMOMF000535    

   stop_

   loop_
      _Info_src.ID
      _Info_src.Project_name
      _Info_src.Organization_full_name
      _Info_src.Organization_initials
      _Info_src.Entry_code
      _Info_src.Internal_name
      _Info_src.Details
      _Info_src.Download_date
      _Info_src.Entry_ID

     1   GISSMO                             'National Magnetic Resonance Facility At Madison'   NMRFAM      Maybridge_Ro3_Fragment_10_H02   N1,N1,4-trimethylbenzene-1-sulfonamide   .                               .   GISSMOMF000535    
     2   'Ro3 Diversity Fragment Library'   'Maybridge Chemical Company'                        Maybridge   BTB12748R3                      N1,N1,4-trimethylbenzene-1-sulfonamide   Maybridge_Ro3_Fragment_10_H02   .   GISSMOMF000535    

   stop_

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.First_initial
      _Entry_author.Middle_initials
      _Entry_author.Family_title
      _Entry_author.ORCID
      _Entry_author.Entry_ID

     1   Hesam      Dashti        ?   ?   ?   ?   GISSMOMF000535    
     2   Jonathan   Wedell        ?   ?   ?   ?   GISSMOMF000535    
     3   William    Westler       ?   ?   ?   ?   GISSMOMF000535    
     4   Marco      Tonelli       ?   ?   ?   ?   GISSMOMF000535    
     5   David      Acettie       ?   ?   ?   ?   GISSMOMF000535    
     6   Gaya       Amarasinghe   ?   ?   ?   ?   GISSMOMF000535    
     7   Eldon      Ulrich        ?   ?   ?   ?   GISSMOMF000535    
     8   John       Markley       ?   ?   ?   ?   GISSMOMF000535    
     9   Hamid      Eghbalnia     ?   ?   ?   ?   GISSMOMF000535    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     'Spin chemical shift and coupling constants'   1   GISSMOMF000535    

   stop_

   loop_
      _Release.Release_number
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

     1   2018-08-18   2018-08-18   original   NMRFAM   'Spin simulation with GISSMO'   GISSMOMF000535    

   stop_

save_

save_reference_list
   _Reference_list.Sf_category   reference_list
   _Reference_list.Sf_framecode  reference_list
   _Reference_list.Entry_ID      GISSMOMF000535
   _Reference_list.ID            1

   loop_
      _Reference.ID
      _Reference.Class
      _Reference.Info_src_ID
      _Reference.Full_reference
      _Reference.Authors
      _Reference.Title
      _Reference.Journal_name_full
      _Reference.Year
      _Reference.Journal_volume
      _Reference.Journal_issue
      _Reference.DOI
      _Reference.WWW_URL
      _Reference.PubMed_ID
      _Reference.PubMed_URL
      _Reference.PMC_ID
      _Reference.PMC_URL
      _Reference.Entry_ID
      _Reference.Reference_list_ID

     1   Journal   1   'Hesam Dashti, William M. Westler, Marco Tonelli, Jonathan R. Wedell, John L. Markley, and Hamid R. Eghbalnia, Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening, Analytical Chemistry, 2017, 89(22), pp 12201-12208, doi:10.1021/acs.analchem.7b02884'   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     2   Journal   1   'Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, Unique identifiers for small molecules enable rigorous labeling of their atoms, Scientific Data, 2017, 4, doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773'                                                                        .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    

   stop_

save_

save_chem_comp_1
   _Chem_comp.Sf_category               chem_comp
   _Chem_comp.Sf_framecode              chem_comp_1
   _Chem_comp.Entry_ID                  GISSMOMF000535
   _Chem_comp.ID                        1
   _Chem_comp.Name                      N1,N1,4-trimethylbenzene-1-sulfonamide
   _Chem_comp.Type                      non-polymer
   _Chem_comp.Atom_nomenclature_system  ALATIS
   _Chem_comp.InChI_code                InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
   _Chem_comp.Formula                   C9H13NO2S
   _Chem_comp.Image_file_name           Maybridge_Ro3_Fragment_10_H02_.jpg
   _Chem_comp.Image_file_format         jpg
   _Chem_comp.Struct_file_name          ./alatis_output_input_3d.mol
   _Chem_comp.Struct_file_format        MOL
   _Chem_comp.Details                   'Maybridge molecular fragment'

   loop_
      _Chem_comp_common_name.ID
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Info_src_ID
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

     1   N1,N1,4-trimethylbenzene-1-sulfonamide   .   2   GISSMOMF000535   1    

   stop_

   loop_
      _Chem_comp_class.ID
      _Chem_comp_class.Name
      _Chem_comp_class.Info_src_ID
      _Chem_comp_class.Entry_ID
      _Chem_comp_class.Comp_ID

     1   'Molecular fragment'   2   GISSMOMF000535   1    

   stop_

   loop_
      _Chem_comp_db_link.ID
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_mol_code
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_experimental_method
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_details
      _Chem_comp_db_link.Info_src_ID
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     1   .   'CAS Registry'   599-69-9   .   .   .   .   .   .   2   GISSMOMF000535   1    

   stop_

   loop_
      _Chem_comp_systematic_name.ID
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Naming_system_type
      _Chem_comp_systematic_name.Details
      _Chem_comp_systematic_name.Info_src_ID
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

     1   InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3   InChI   Standard   .   1   GISSMOMF000535   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Info_src_ID
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     1    1    C   .   .   .   .   .   .   .   -4.6334   -2.1797   -2.3099   1   GISSMOMF000535   1    
     2    2    C   .   .   .   .   .   .   .   0.7792    -0.7435   1.4495    1   GISSMOMF000535   1    
     3    3    C   .   .   .   .   .   .   .   2.1674    1.2752    1.0792    1   GISSMOMF000535   1    
     4    4    C   .   .   .   .   .   .   .   -3.1669   -0.1478   -2.0494   1   GISSMOMF000535   1    
     5    5    C   .   .   .   .   .   .   .   -2.2158   -2.3476   -1.6334   1   GISSMOMF000535   1    
     6    6    C   .   .   .   .   .   .   .   -1.9237   0.4456    -1.7556   1   GISSMOMF000535   1    
     7    7    C   .   .   .   .   .   .   .   -0.9691   -1.7559   -1.3580   1   GISSMOMF000535   1    
     8    8    C   .   .   .   .   .   .   .   -3.3247   -1.5525   -2.0019   1   GISSMOMF000535   1    
     9    9    C   .   .   .   .   .   .   .   -0.8145   -0.3564   -1.4139   1   GISSMOMF000535   1    
     10   10   N   .   .   .   .   .   .   .   0.9170    0.5532    0.7338    1   GISSMOMF000535   1    
     11   11   O   .   .   .   .   .   .   .   1.9537    -0.5427   -1.5725   1   GISSMOMF000535   1    
     12   12   O   .   .   .   .   .   .   .   0.8715    1.8203    -1.7081   1   GISSMOMF000535   1    
     13   13   S   .   .   .   .   .   .   .   0.7539    0.3719    -1.0252   1   GISSMOMF000535   1    
     14   14   H   .   .   .   .   .   .   .   -5.2424   -1.4847   -2.8879   1   GISSMOMF000535   1    
     15   15   H   .   .   .   .   .   .   .   -4.4731   -3.0898   -2.8879   1   GISSMOMF000535   1    
     16   16   H   .   .   .   .   .   .   .   -5.1464   -2.4256   -1.3800   1   GISSMOMF000535   1    
     17   17   H   .   .   .   .   .   .   .   -0.1655   -1.2121   1.1739    1   GISSMOMF000535   1    
     18   18   H   .   .   .   .   .   .   .   0.7978    -0.5686   2.5252    1   GISSMOMF000535   1    
     19   19   H   .   .   .   .   .   .   .   1.6045    -1.4001   1.1739    1   GISSMOMF000535   1    
     20   20   H   .   .   .   .   .   .   .   3.0219    0.7410    0.6640    1   GISSMOMF000535   1    
     21   21   H   .   .   .   .   .   .   .   2.2664    1.3324    2.1632    1   GISSMOMF000535   1    
     22   22   H   .   .   .   .   .   .   .   2.1319    2.2824    0.6640    1   GISSMOMF000535   1    
     23   23   H   .   .   .   .   .   .   .   -4.0136   0.4849    -2.3158   1   GISSMOMF000535   1    
     24   24   H   .   .   .   .   .   .   .   -2.3233   -3.4298   -1.5609   1   GISSMOMF000535   1    
     25   25   H   .   .   .   .   .   .   .   -1.8196   1.5300    -1.7928   1   GISSMOMF000535   1    
     26   26   H   .   .   .   .   .   .   .   -0.1178   -2.3857   -1.0998   1   GISSMOMF000535   1    

   stop_

   loop_
      _Atom_nomenclature.ID
      _Atom_nomenclature.Atom_ID
      _Atom_nomenclature.Atom_name
      _Atom_nomenclature.Naming_system
      _Atom_nomenclature.Info_src_ID
      _Atom_nomenclature.Entry_ID
      _Atom_nomenclature.Comp_ID

     1    1    1    ALATIS   1   GISSMOMF000535   1    
     2    2    2    ALATIS   1   GISSMOMF000535   1    
     3    3    3    ALATIS   1   GISSMOMF000535   1    
     4    4    4    ALATIS   1   GISSMOMF000535   1    
     5    5    5    ALATIS   1   GISSMOMF000535   1    
     6    6    6    ALATIS   1   GISSMOMF000535   1    
     7    7    7    ALATIS   1   GISSMOMF000535   1    
     8    8    8    ALATIS   1   GISSMOMF000535   1    
     9    9    9    ALATIS   1   GISSMOMF000535   1    
     10   10   10   ALATIS   1   GISSMOMF000535   1    
     11   11   11   ALATIS   1   GISSMOMF000535   1    
     12   12   12   ALATIS   1   GISSMOMF000535   1    
     13   13   13   ALATIS   1   GISSMOMF000535   1    
     14   14   14   ALATIS   1   GISSMOMF000535   1    
     15   15   15   ALATIS   1   GISSMOMF000535   1    
     16   16   16   ALATIS   1   GISSMOMF000535   1    
     17   17   17   ALATIS   1   GISSMOMF000535   1    
     18   18   18   ALATIS   1   GISSMOMF000535   1    
     19   19   19   ALATIS   1   GISSMOMF000535   1    
     20   20   20   ALATIS   1   GISSMOMF000535   1    
     21   21   21   ALATIS   1   GISSMOMF000535   1    
     22   22   22   ALATIS   1   GISSMOMF000535   1    
     23   23   23   ALATIS   1   GISSMOMF000535   1    
     24   24   24   ALATIS   1   GISSMOMF000535   1    
     25   25   25   ALATIS   1   GISSMOMF000535   1    
     26   26   26   ALATIS   1   GISSMOMF000535   1    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Details
      _Chem_comp_bond.Info_src_ID
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING     1    14   .   1   GISSMOMF000535   1    
     2    covalent   SING     1    15   .   1   GISSMOMF000535   1    
     3    covalent   SING     1    16   .   1   GISSMOMF000535   1    
     4    covalent   SING     2    17   .   1   GISSMOMF000535   1    
     5    covalent   SING     2    18   .   1   GISSMOMF000535   1    
     6    covalent   SING     2    19   .   1   GISSMOMF000535   1    
     7    covalent   SING     3    20   .   1   GISSMOMF000535   1    
     8    covalent   SING     3    21   .   1   GISSMOMF000535   1    
     9    covalent   SING     3    22   .   1   GISSMOMF000535   1    
     10   covalent   .        4    8    .   1   GISSMOMF000535   1    
     11   covalent   SING     4    23   .   1   GISSMOMF000535   1    
     12   covalent   .        5    7    .   1   GISSMOMF000535   1    
     13   covalent   SING     5    24   .   1   GISSMOMF000535   1    
     14   covalent   .        6    4    .   1   GISSMOMF000535   1    
     15   covalent   SING     6    25   .   1   GISSMOMF000535   1    
     16   covalent   SING     7    26   .   1   GISSMOMF000535   1    
     17   covalent   SING     8    1    .   1   GISSMOMF000535   1    
     18   covalent   .        8    5    .   1   GISSMOMF000535   1    
     19   covalent   .        9    6    .   1   GISSMOMF000535   1    
     20   covalent   .        9    7    .   1   GISSMOMF000535   1    
     21   covalent   SING     10   2    .   1   GISSMOMF000535   1    
     22   covalent   SING     10   3    .   1   GISSMOMF000535   1    
     23   covalent   SING     13   9    .   1   GISSMOMF000535   1    
     24   covalent   SING     13   10   .   1   GISSMOMF000535   1    
     25   covalent   DOUBLE   13   11   .   1   GISSMOMF000535   1    
     26   covalent   DOUBLE   13   12   .   1   GISSMOMF000535   1    

   stop_

save_

save_entity_1
   _Entity.Sf_category   entity
   _Entity.Sf_framecode  entity_1
   _Entity.Entry_ID      GISSMOMF000535
   _Entity.ID            1
   _Entity.Info_src_ID   1
   _Entity.Name          N1,N1,4-trimethylbenzene-1-sulfonamide
   _Entity.Type          non-polymer

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   $chem_comp_1   GISSMOMF000535   1    

   stop_

save_

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              GISSMOMF000535
   _Assembly.ID                    1
   _Assembly.Info_src_ID           2
   _Assembly.Name                  N1,N1,4-trimethylbenzene-1-sulfonamide
   _Assembly.Number_of_components  1

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   N1,N1,4-trimethylbenzene-1-sulfonamide   1   $entity_1   no   .   .   .   .   .   .   GISSMOMF000535   1    

   stop_

save_

save_computing_platform
   _Computing_platform.Sf_category        computing_platform
   _Computing_platform.Sf_framecode       computing_platform
   _Computing_platform.Entry_ID           GISSMOMF000535
   _Computing_platform.ID                 1
   _Computing_platform.Name               NMRFAM
   _Computing_platform.Reference_ID       1
   _Computing_platform.Reference_list_ID  1
   _Computing_platform.Site               NMRFAM
   _Computing_platform.Site_reference_ID  .
   _Computing_platform.Info_src_ID        1
   _Computing_platform.Details            'This study made use of the National Magnetic Resonance Facility at Madison, WI, which is supported by National Institutes of Health (NIH) Grant P41GM103399.'

save_

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      GISSMOMF000535
   _Software.ID            1
   _Software.Info_src_ID   1
   _Software.Name          GISSMO
   _Software.Version       1.0
   _Software.Details       .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

     NMRFAM   ?   http://gissmo.nmrfam.wisc.edu/   GISSMOMF000535   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Spin matrix optimization'   GISSMOMF000535   1    

   stop_

   loop_
      _Software_reference.Reference_ID
      _Software_reference.Reference_list_ID
      _Software_reference.Reference_list_label
      _Software_reference.Entry_ID
      _Software_reference.Software_ID

     1   1   $reference_list   GISSMOMF000535   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      GISSMOMF000535
   _Software.ID            2
   _Software.Info_src_ID   1
   _Software.Name          ALATIS
   _Software.Version       3.01
   _Software.Details       .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

     NMRFAM   ?   http://alatis.nmrfam.wisc.edu/   GISSMOMF000535   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Generating unique atom and compound ID'   GISSMOMF000535   2    

   stop_

   loop_
      _Software_reference.Reference_ID
      _Software_reference.Reference_list_ID
      _Software_reference.Reference_list_label
      _Software_reference.Entry_ID
      _Software_reference.Software_ID

     2   1   $reference_list   GISSMOMF000535   1    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      GISSMOMF000535
   _Software.ID            3
   _Software.Info_src_ID   1
   _Software.Name          MestReNova
   _Software.Version       11.0.4
   _Software.Details       'License was kindly provided by MNova'

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

     MestReNova   ?   http://mestrelab.com/   GISSMOMF000535   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Automated peak picking'   GISSMOMF000535   3    

   stop_

save_

save_sample
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      GISSMOMF000535
   _Sample.ID            1
   _Sample.Info_src_ID   2
   _Sample.Type          .
   _Sample.Details       .

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   N1,N1,4-trimethylbenzene-1-sulfonamide   .   1   $entity_1   .   Solute      75      .   .   uM   .   .   .   .   GISSMOMF000535   1    
     2   DSS                                      .   .   .           .   Reference   15      .   .   uM   .   .   .   .   GISSMOMF000535   1    
     3   bis-Tris-d19                             .   .   .           .   Buffer      11      .   .   mM   .   .   .   .   GISSMOMF000535   1    
     4   NaCl                                     .   .   .           .   .           150     .   .   mM   .   .   .   .   GISSMOMF000535   1    
     5   NaN3                                     .   .   .           .   .           0.04%   .   .   .    .   .   .   .   GISSMOMF000535   1    
     6   'Na Formate'                             .   .   .           .   .           200     .   .   uM   .   .   .   .   GISSMOMF000535   1    

   stop_

save_

save_sample_conditions
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_1
   _Sample_condition_list.Entry_ID      GISSMOMF000535
   _Sample_condition_list.ID            1
   _Sample_condition_list.Info_src_ID   2
   _Sample_condition_list.Details       .

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_err
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

     pH            7.4   ?   pH   GISSMOMF000535   1    
     temperature   298   ?   K    GISSMOMF000535   1    

   stop_

save_

save_NMR_spectrometer
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    NMR_spectrometer_1
   _NMR_spectrometer.Entry_ID        GISSMOMF000535
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Info_src_ID     2
   _NMR_spectrometer.Manufacturer    .
   _NMR_spectrometer.Model           .
   _NMR_spectrometer.Field_strength  6.000100e+02

save_

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      GISSMOMF000535
   _Experiment_list.ID            1
   _Experiment_list.Info_src_ID   1
   _Experiment_list.Details       'data was collected at National Magnetic Resonance Facility At Madison (NMRFAM)'

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.Details
      _Experiment.Info_src_ID
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1    1D-1H                        yes   .   .   1   $sample_1   .   1   $sample_conditions_1   1   $NMR_spectrometer_1   'Experimental: collected at NMRFAM'   1   GISSMOMF000535   1    
     2    simulated_1D-1H_at_40MHz     yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     3    simulated_1D-1H_at_60MHz     yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     4    simulated_1D-1H_at_80MHz     yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     5    simulated_1D-1H_at_90MHz     yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     6    simulated_1D-1H_at_100MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     7    simulated_1D-1H_at_200MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     8    simulated_1D-1H_at_300MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     9    simulated_1D-1H_at_400MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     10   simulated_1D-1H_at_500MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     11   simulated_1D-1H_at_600MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     12   simulated_1D-1H_at_700MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     13   simulated_1D-1H_at_750MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     14   simulated_1D-1H_at_800MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     15   simulated_1D-1H_at_900MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     16   simulated_1D-1H_at_950MHz    yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     17   simulated_1D-1H_at_1000MHz   yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    
     18   simulated_1D-1H_at_1300MHz   yes   .   .   .   .           .   .   .                      .   .                     'simulated spectrum by GISSMO'        1   GISSMOMF000535   1    

   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1    ./1H/                            text/directory     'Experimental data collected at NMRFAM'   GISSMOMF000535   1    
     2    spectral_data/sim_40MHz.json     application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     3    spectral_data/sim_60MHz.json     application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     4    spectral_data/sim_80MHz.json     application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     5    spectral_data/sim_90MHz.json     application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     6    spectral_data/sim_100MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     7    spectral_data/sim_200MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     8    spectral_data/sim_300MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     9    spectral_data/sim_400MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     10   spectral_data/sim_500MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     11   spectral_data/sim_600MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     12   spectral_data/sim_700MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     13   spectral_data/sim_750MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     14   spectral_data/sim_800MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     15   spectral_data/sim_900MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     16   spectral_data/sim_950MHz.json    application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     17   spectral_data/sim_1000MHz.json   application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    
     18   spectral_data/sim_1300MHz.json   application/json   'Simulated by GISSMO'                     GISSMOMF000535   1    

   stop_

save_

save_assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     GISSMOMF000535
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Info_src_ID                  1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      .
   _Assigned_chem_shift_list.Chem_shift_reference_label   .
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .

   loop_
      _Chem_shift_experiment.ID
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1   1   1D-1H   1   $sample_1   GISSMOMF000535   1    

   stop_

   loop_
      _Chem_shift_software.ID
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   1   $software_1   .   .   GISSMOMF000535   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Ambiguity_set_ID
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    .   1   1   1   .   1   14   H   .   2.67887   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     2    .   1   1   1   .   1   15   H   .   2.67965   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     3    .   1   1   1   .   1   16   H   .   2.67898   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     4    .   1   1   1   .   1   17   H   .   2.67880   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     5    .   1   1   1   .   1   18   H   .   2.67904   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     6    .   1   1   1   .   1   19   H   .   2.67873   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     7    .   1   1   1   .   1   20   H   .   2.44360   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     8    .   1   1   1   .   1   21   H   .   2.44360   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     9    .   1   1   1   .   1   22   H   .   2.44360   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     10   .   1   1   1   .   1   23   H   .   7.71940   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     11   .   1   1   1   .   1   24   H   .   7.71940   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     12   .   1   1   1   .   1   25   H   .   7.50257   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    
     13   .   1   1   1   .   1   26   H   .   7.50257   .   .   .   .   .   .   .   .   .   .   .   .   GISSMOMF000535   1    

   stop_

save_

save_coupling_constants_lists
   _Coupling_constants_list.Sf_category                  coupling_constants_lists
   _Coupling_constants_list.Sf_framecode                 coupling_constants_lists
   _Coupling_constants_list.Entry_ID                     GISSMOMF000535
   _Coupling_constants_list.ID                           1
   _Coupling_constants_list.Atom_numbering_list_ID       .
   _Coupling_constants_list.Assigned_chem_shift_list_ID  1
   _Coupling_constants_list.Details                      '23,24?25,26. '

   loop_
      _Coupling_constants_experiment.Experiment_ID
      _Coupling_constants_experiment.Experiment_name
      _Coupling_constants_experiment.Sample_ID
      _Coupling_constants_experiment.Sample_label
      _Coupling_constants_experiment.Entry_ID
      _Coupling_constants_experiment.Coupling_constants_list_ID

     1   1D-1H   1   $sample_1   GISSMOMF000535   1    

   stop_

   loop_
      _Coupling_constants_software.Software_ID
      _Coupling_constants_software.Software_label
      _Coupling_constants_software.Entry_ID
      _Coupling_constants_software.Coupling_constants_list_ID

     1   $software_1   GISSMOMF000535   1    

   stop_

   loop_
      _Coupling_constant.ID
      _Coupling_constant.Code
      _Coupling_constant.Comp_ID_1
      _Coupling_constant.Atom_ID_1
      _Coupling_constant.Comp_ID_2
      _Coupling_constant.Atom_ID_2
      _Coupling_constant.Val
      _Coupling_constant.Val_err
      _Coupling_constant.Entry_ID
      _Coupling_constant.Details
      _Coupling_constant.Coupling_constants_list_ID

     1    .   1   14   1   15   7.240000     .   GISSMOMF000535   .   1    
     2    .   1   14   1   16   7.240000     .   GISSMOMF000535   .   1    
     3    .   1   15   1   16   7.240000     .   GISSMOMF000535   .   1    
     4    .   1   17   1   18   6.150000     .   GISSMOMF000535   .   1    
     5    .   1   17   1   19   6.150000     .   GISSMOMF000535   .   1    
     6    .   1   18   1   19   6.150000     .   GISSMOMF000535   .   1    
     7    .   1   20   1   21   -14.000000   .   GISSMOMF000535   .   1    
     8    .   1   20   1   22   -14.000000   .   GISSMOMF000535   .   1    
     9    .   1   21   1   22   -14.000000   .   GISSMOMF000535   .   1    
     10   .   1   23   1   24   1.500000     .   GISSMOMF000535   .   1    
     11   .   1   23   1   25   8.195000     .   GISSMOMF000535   .   1    
     12   .   1   24   1   26   8.195000     .   GISSMOMF000535   .   1    
     13   .   1   25   1   26   1.500000     .   GISSMOMF000535   .   1    

   stop_

save_

save_spectral_peak_list_1
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_1
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_90MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   1    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   1    
     2   .   'standard peak'   GISSMOMF000535   1    
     3   .   'standard peak'   GISSMOMF000535   1    
     4   .   'standard peak'   GISSMOMF000535   1    
     5   .   'standard peak'   GISSMOMF000535   1    
     6   .   'standard peak'   GISSMOMF000535   1    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.50306     .   amplitude   GISSMOMF000535   1    
     2   1.00002     .   amplitude   GISSMOMF000535   1    
     3   0.089146    .   amplitude   GISSMOMF000535   1    
     4   0.197108    .   amplitude   GISSMOMF000535   1    
     5   0.197156    .   amplitude   GISSMOMF000535   1    
     6   0.0891241   .   amplitude   GISSMOMF000535   1    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   1    
     2   1   2.67906   .   GISSMOMF000535   1    
     3   1   7.44789   .   GISSMOMF000535   1    
     4   1   7.53914   .   GISSMOMF000535   1    
     5   1   7.68287   .   GISSMOMF000535   1    
     6   1   7.77413   .   GISSMOMF000535   1    

   stop_

save_

save_spectral_peak_list_2
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_2
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  10
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_500MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   2    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   2    
     2   .   'GSD peak'   GISSMOMF000535   2    
     3   .   'GSD peak'   GISSMOMF000535   2    
     4   .   'GSD peak'   GISSMOMF000535   2    
     5   .   'GSD peak'   GISSMOMF000535   2    
     6   .   'GSD peak'   GISSMOMF000535   2    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.594066   .   amplitude   GISSMOMF000535   2    
     2   1.28555    .   amplitude   GISSMOMF000535   2    
     3   0.129737   .   amplitude   GISSMOMF000535   2    
     4   0.147695   .   amplitude   GISSMOMF000535   2    
     5   0.152243   .   amplitude   GISSMOMF000535   2    
     6   0.126901   .   amplitude   GISSMOMF000535   2    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   2    
     2   1   2.67906   .   GISSMOMF000535   2    
     3   1   7.49427   .   GISSMOMF000535   2    
     4   1   7.51035   .   GISSMOMF000535   2    
     5   1   7.71167   .   GISSMOMF000535   2    
     6   1   7.72774   .   GISSMOMF000535   2    

   stop_

save_

save_spectral_peak_list_3
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_3
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  9
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_400MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   3    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   3    
     2   .   'standard peak'   GISSMOMF000535   3    
     3   .   'standard peak'   GISSMOMF000535   3    
     4   .   'standard peak'   GISSMOMF000535   3    
     5   .   'standard peak'   GISSMOMF000535   3    
     6   .   'standard peak'   GISSMOMF000535   3    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.504151   .   amplitude   GISSMOMF000535   3    
     2   1.00029    .   amplitude   GISSMOMF000535   3    
     3   0.129877   .   amplitude   GISSMOMF000535   3    
     4   0.156296   .   amplitude   GISSMOMF000535   3    
     5   0.156316   .   amplitude   GISSMOMF000535   3    
     6   0.130261   .   amplitude   GISSMOMF000535   3    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   3    
     2   1   2.67906   .   GISSMOMF000535   3    
     3   1   7.49192   .   GISSMOMF000535   3    
     4   1   7.51228   .   GISSMOMF000535   3    
     5   1   7.70974   .   GISSMOMF000535   3    
     6   1   7.73008   .   GISSMOMF000535   3    

   stop_

save_

save_spectral_peak_list_4
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_4
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_40MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   4    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   4    
     2   .   'standard peak'   GISSMOMF000535   4    
     3   .   'standard peak'   GISSMOMF000535   4    
     4   .   'standard peak'   GISSMOMF000535   4    
     5   .   'standard peak'   GISSMOMF000535   4    
     6   .   'standard peak'   GISSMOMF000535   4    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.51002     .   amplitude   GISSMOMF000535   4    
     2   1           .   amplitude   GISSMOMF000535   4    
     3   0.0481901   .   amplitude   GISSMOMF000535   4    
     4   0.268516    .   amplitude   GISSMOMF000535   4    
     5   0.268455    .   amplitude   GISSMOMF000535   4    
     6   0.0481881   .   amplitude   GISSMOMF000535   4    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.4437    .   GISSMOMF000535   4    
     2   1   2.67905   .   GISSMOMF000535   4    
     3   1   7.35729   .   GISSMOMF000535   4    
     4   1   7.56793   .   GISSMOMF000535   4    
     5   1   7.65419   .   GISSMOMF000535   4    
     6   1   7.86472   .   GISSMOMF000535   4    

   stop_

save_

save_spectral_peak_list_5
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_5
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_60MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   5    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   5    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   5    
     2   .   'GSD peak'   GISSMOMF000535   5    
     3   .   'GSD peak'   GISSMOMF000535   5    
     4   .   'GSD peak'   GISSMOMF000535   5    
     5   .   'GSD peak'   GISSMOMF000535   5    
     6   .   'GSD peak'   GISSMOMF000535   5    
     7   .   'GSD peak'   GISSMOMF000535   5    
     8   .   'GSD peak'   GISSMOMF000535   5    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.63825      .   amplitude   GISSMOMF000535   5    
     2   1.28256      .   amplitude   GISSMOMF000535   5    
     3   0.0576908    .   amplitude   GISSMOMF000535   5    
     4   0.0156157    .   amplitude   GISSMOMF000535   5    
     5   0.214651     .   amplitude   GISSMOMF000535   5    
     6   0.217815     .   amplitude   GISSMOMF000535   5    
     7   0.00877268   .   amplitude   GISSMOMF000535   5    
     8   0.0626441    .   amplitude   GISSMOMF000535   5    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   5    
     2   1   2.67912   .   GISSMOMF000535   5    
     3   1   7.41189   .   GISSMOMF000535   5    
     4   1   7.43629   .   GISSMOMF000535   5    
     5   1   7.55196   .   GISSMOMF000535   5    
     6   1   7.66992   .   GISSMOMF000535   5    
     7   1   7.78304   .   GISSMOMF000535   5    
     8   1   7.80859   .   GISSMOMF000535   5    

   stop_

save_

save_spectral_peak_list_6
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_6
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  16
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_950MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   6    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   6    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   6    
     2   .   'GSD peak'   GISSMOMF000535   6    
     3   .   'GSD peak'   GISSMOMF000535   6    
     4   .   'GSD peak'   GISSMOMF000535   6    
     5   .   'GSD peak'   GISSMOMF000535   6    
     6   .   'GSD peak'   GISSMOMF000535   6    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.556507   .   amplitude   GISSMOMF000535   6    
     2   1.02347    .   amplitude   GISSMOMF000535   6    
     3   0.137688   .   amplitude   GISSMOMF000535   6    
     4   0.148683   .   amplitude   GISSMOMF000535   6    
     5   0.14447    .   amplitude   GISSMOMF000535   6    
     6   0.140932   .   amplitude   GISSMOMF000535   6    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44363   .   GISSMOMF000535   6    
     2   1   2.67904   .   GISSMOMF000535   6    
     3   1   7.49829   .   GISSMOMF000535   6    
     4   1   7.50675   .   GISSMOMF000535   6    
     5   1   7.71529   .   GISSMOMF000535   6    
     6   1   7.72375   .   GISSMOMF000535   6    

   stop_

save_

save_spectral_peak_list_7
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_7
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             7
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_80MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   7    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   7    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   7    
     2   .   'standard peak'   GISSMOMF000535   7    
     3   .   'standard peak'   GISSMOMF000535   7    
     4   .   'standard peak'   GISSMOMF000535   7    
     5   .   'standard peak'   GISSMOMF000535   7    
     6   .   'standard peak'   GISSMOMF000535   7    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.503538    .   amplitude   GISSMOMF000535   7    
     2   1.00001     .   amplitude   GISSMOMF000535   7    
     3   0.0836124   .   amplitude   GISSMOMF000535   7    
     4   0.203621    .   amplitude   GISSMOMF000535   7    
     5   0.203619    .   amplitude   GISSMOMF000535   7    
     6   0.083596    .   amplitude   GISSMOMF000535   7    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   7    
     2   1   2.67906   .   GISSMOMF000535   7    
     3   1   7.43973   .   GISSMOMF000535   7    
     4   1   7.54264   .   GISSMOMF000535   7    
     5   1   7.67937   .   GISSMOMF000535   7    
     6   1   7.7823    .   GISSMOMF000535   7    

   stop_

save_

save_spectral_peak_list_8
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_8
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             8
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_40MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   8    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   8    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   8    
     2   .   'GSD peak'   GISSMOMF000535   8    
     3   .   'GSD peak'   GISSMOMF000535   8    
     4   .   'GSD peak'   GISSMOMF000535   8    
     5   .   'GSD peak'   GISSMOMF000535   8    
     6   .   'GSD peak'   GISSMOMF000535   8    
     7   .   'GSD peak'   GISSMOMF000535   8    
     8   .   'GSD peak'   GISSMOMF000535   8    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.556169     .   amplitude   GISSMOMF000535   8    
     2   1.08442      .   amplitude   GISSMOMF000535   8    
     3   0.0381856    .   amplitude   GISSMOMF000535   8    
     4   0.0108501    .   amplitude   GISSMOMF000535   8    
     5   0.249835     .   amplitude   GISSMOMF000535   8    
     6   0.250122     .   amplitude   GISSMOMF000535   8    
     7   0.00682013   .   amplitude   GISSMOMF000535   8    
     8   0.0409256    .   amplitude   GISSMOMF000535   8    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.4436    .   GISSMOMF000535   8    
     2   1   2.67916   .   GISSMOMF000535   8    
     3   1   7.35404   .   GISSMOMF000535   8    
     4   1   7.39423   .   GISSMOMF000535   8    
     5   1   7.56711   .   GISSMOMF000535   8    
     6   1   7.655     .   GISSMOMF000535   8    
     7   1   7.82381   .   GISSMOMF000535   8    
     8   1   7.86558   .   GISSMOMF000535   8    

   stop_

save_

save_spectral_peak_list_9
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_9
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             9
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  8
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_300MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   9    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   9    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   9    
     2   .   'GSD peak'   GISSMOMF000535   9    
     3   .   'GSD peak'   GISSMOMF000535   9    
     4   .   'GSD peak'   GISSMOMF000535   9    
     5   .   'GSD peak'   GISSMOMF000535   9    
     6   .   'GSD peak'   GISSMOMF000535   9    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.650369   .   amplitude   GISSMOMF000535   9    
     2   1.11751    .   amplitude   GISSMOMF000535   9    
     3   0.120544   .   amplitude   GISSMOMF000535   9    
     4   0.15595    .   amplitude   GISSMOMF000535   9    
     5   0.153852   .   amplitude   GISSMOMF000535   9    
     6   0.121555   .   amplitude   GISSMOMF000535   9    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   9    
     2   1   2.67906   .   GISSMOMF000535   9    
     3   1   7.48826   .   GISSMOMF000535   9    
     4   1   7.51524   .   GISSMOMF000535   9    
     5   1   7.70683   .   GISSMOMF000535   9    
     6   1   7.73375   .   GISSMOMF000535   9    

   stop_

save_

save_spectral_peak_list_10
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_10
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             10
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_80MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   10    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   10    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   10    
     2   .   'GSD peak'   GISSMOMF000535   10    
     3   .   'GSD peak'   GISSMOMF000535   10    
     4   .   'GSD peak'   GISSMOMF000535   10    
     5   .   'GSD peak'   GISSMOMF000535   10    
     6   .   'GSD peak'   GISSMOMF000535   10    
     7   .   'GSD peak'   GISSMOMF000535   10    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.644153    .   amplitude   GISSMOMF000535   10    
     2   1.28989     .   amplitude   GISSMOMF000535   10    
     3   0.072309    .   amplitude   GISSMOMF000535   10    
     4   0.0186823   .   amplitude   GISSMOMF000535   10    
     5   0.203746    .   amplitude   GISSMOMF000535   10    
     6   0.20104     .   amplitude   GISSMOMF000535   10    
     7   0.0784136   .   amplitude   GISSMOMF000535   10    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   10    
     2   1   2.67911   .   GISSMOMF000535   10    
     3   1   7.43887   .   GISSMOMF000535   10    
     4   1   7.45543   .   GISSMOMF000535   10    
     5   1   7.54257   .   GISSMOMF000535   10    
     6   1   7.6794    .   GISSMOMF000535   10    
     7   1   7.78241   .   GISSMOMF000535   10    

   stop_

save_

save_spectral_peak_list_11
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_11
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             11
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  14
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_800MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   11    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   11    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   11    
     2   .   'GSD peak'   GISSMOMF000535   11    
     3   .   'GSD peak'   GISSMOMF000535   11    
     4   .   'GSD peak'   GISSMOMF000535   11    
     5   .   'GSD peak'   GISSMOMF000535   11    
     6   .   'GSD peak'   GISSMOMF000535   11    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.660614   .   amplitude   GISSMOMF000535   11    
     2   1.04923    .   amplitude   GISSMOMF000535   11    
     3   0.134278   .   amplitude   GISSMOMF000535   11    
     4   0.145529   .   amplitude   GISSMOMF000535   11    
     5   0.144453   .   amplitude   GISSMOMF000535   11    
     6   0.134937   .   amplitude   GISSMOMF000535   11    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44364   .   GISSMOMF000535   11    
     2   1   2.67904   .   GISSMOMF000535   11    
     3   1   7.4975    .   GISSMOMF000535   11    
     4   1   7.50751   .   GISSMOMF000535   11    
     5   1   7.71452   .   GISSMOMF000535   11    
     6   1   7.72463   .   GISSMOMF000535   11    

   stop_

save_

save_spectral_peak_list_12
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_12
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             12
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_100MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   12    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   12    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   12    
     2   .   'GSD peak'   GISSMOMF000535   12    
     3   .   'GSD peak'   GISSMOMF000535   12    
     4   .   'GSD peak'   GISSMOMF000535   12    
     5   .   'GSD peak'   GISSMOMF000535   12    
     6   .   'GSD peak'   GISSMOMF000535   12    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.647432    .   amplitude   GISSMOMF000535   12    
     2   1.29214     .   amplitude   GISSMOMF000535   12    
     3   0.0890597   .   amplitude   GISSMOMF000535   12    
     4   0.191278    .   amplitude   GISSMOMF000535   12    
     5   0.1893      .   amplitude   GISSMOMF000535   12    
     6   0.0885279   .   amplitude   GISSMOMF000535   12    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   12    
     2   1   2.67907   .   GISSMOMF000535   12    
     3   1   7.45399   .   GISSMOMF000535   12    
     4   1   7.53612   .   GISSMOMF000535   12    
     5   1   7.68593   .   GISSMOMF000535   12    
     6   1   7.7679    .   GISSMOMF000535   12    

   stop_

save_

save_spectral_peak_list_13
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_13
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             13
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  17
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_1000MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   13    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   13    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   13    
     2   .   'standard peak'   GISSMOMF000535   13    
     3   .   'standard peak'   GISSMOMF000535   13    
     4   .   'standard peak'   GISSMOMF000535   13    
     5   .   'standard peak'   GISSMOMF000535   13    
     6   .   'standard peak'   GISSMOMF000535   13    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.523246   .   amplitude   GISSMOMF000535   13    
     2   1.0004     .   amplitude   GISSMOMF000535   13    
     3   0.144845   .   amplitude   GISSMOMF000535   13    
     4   0.152223   .   amplitude   GISSMOMF000535   13    
     5   0.151084   .   amplitude   GISSMOMF000535   13    
     6   0.144542   .   amplitude   GISSMOMF000535   13    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   13    
     2   1   2.67904   .   GISSMOMF000535   13    
     3   1   7.49841   .   GISSMOMF000535   13    
     4   1   7.50657   .   GISSMOMF000535   13    
     5   1   7.71543   .   GISSMOMF000535   13    
     6   1   7.7236    .   GISSMOMF000535   13    

   stop_

save_

save_spectral_peak_list_14
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_14
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             14
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  13
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_750MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   14    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   14    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   14    
     2   .   'GSD peak'   GISSMOMF000535   14    
     3   .   'GSD peak'   GISSMOMF000535   14    
     4   .   'GSD peak'   GISSMOMF000535   14    
     5   .   'GSD peak'   GISSMOMF000535   14    
     6   .   'GSD peak'   GISSMOMF000535   14    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.570451   .   amplitude   GISSMOMF000535   14    
     2   1.10968    .   amplitude   GISSMOMF000535   14    
     3   0.135917   .   amplitude   GISSMOMF000535   14    
     4   0.150307   .   amplitude   GISSMOMF000535   14    
     5   0.149482   .   amplitude   GISSMOMF000535   14    
     6   0.135738   .   amplitude   GISSMOMF000535   14    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44364   .   GISSMOMF000535   14    
     2   1   2.67903   .   GISSMOMF000535   14    
     3   1   7.49705   .   GISSMOMF000535   14    
     4   1   7.50781   .   GISSMOMF000535   14    
     5   1   7.7142    .   GISSMOMF000535   14    
     6   1   7.72492   .   GISSMOMF000535   14    

   stop_

save_

save_spectral_peak_list_15
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_15
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             15
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  12
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_700MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   15    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   15    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   15    
     2   .   'GSD peak'   GISSMOMF000535   15    
     3   .   'GSD peak'   GISSMOMF000535   15    
     4   .   'GSD peak'   GISSMOMF000535   15    
     5   .   'GSD peak'   GISSMOMF000535   15    
     6   .   'GSD peak'   GISSMOMF000535   15    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.656325   .   amplitude   GISSMOMF000535   15    
     2   1.07253    .   amplitude   GISSMOMF000535   15    
     3   0.134904   .   amplitude   GISSMOMF000535   15    
     4   0.149428   .   amplitude   GISSMOMF000535   15    
     5   0.149592   .   amplitude   GISSMOMF000535   15    
     6   0.134611   .   amplitude   GISSMOMF000535   15    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   15    
     2   1   2.67903   .   GISSMOMF000535   15    
     3   1   7.49671   .   GISSMOMF000535   15    
     4   1   7.5082    .   GISSMOMF000535   15    
     5   1   7.71382   .   GISSMOMF000535   15    
     6   1   7.72532   .   GISSMOMF000535   15    

   stop_

save_

save_spectral_peak_list_16
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_16
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             16
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  9
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_400MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   16    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   16    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   16    
     2   .   'GSD peak'   GISSMOMF000535   16    
     3   .   'GSD peak'   GISSMOMF000535   16    
     4   .   'GSD peak'   GISSMOMF000535   16    
     5   .   'GSD peak'   GISSMOMF000535   16    
     6   .   'GSD peak'   GISSMOMF000535   16    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.652271   .   amplitude   GISSMOMF000535   16    
     2   1.2859     .   amplitude   GISSMOMF000535   16    
     3   0.122703   .   amplitude   GISSMOMF000535   16    
     4   0.151933   .   amplitude   GISSMOMF000535   16    
     5   0.150041   .   amplitude   GISSMOMF000535   16    
     6   0.125375   .   amplitude   GISSMOMF000535   16    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   16    
     2   1   2.67906   .   GISSMOMF000535   16    
     3   1   7.492     .   GISSMOMF000535   16    
     4   1   7.51218   .   GISSMOMF000535   16    
     5   1   7.70982   .   GISSMOMF000535   16    
     6   1   7.72998   .   GISSMOMF000535   16    

   stop_

save_

save_spectral_peak_list_17
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_17
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             17
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  11
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_600MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   17    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   17    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   17    
     2   .   'GSD peak'   GISSMOMF000535   17    
     3   .   'GSD peak'   GISSMOMF000535   17    
     4   .   'GSD peak'   GISSMOMF000535   17    
     5   .   'GSD peak'   GISSMOMF000535   17    
     6   .   'GSD peak'   GISSMOMF000535   17    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.566443   .   amplitude   GISSMOMF000535   17    
     2   1.2855     .   amplitude   GISSMOMF000535   17    
     3   0.132411   .   amplitude   GISSMOMF000535   17    
     4   0.148676   .   amplitude   GISSMOMF000535   17    
     5   0.149816   .   amplitude   GISSMOMF000535   17    
     6   0.131129   .   amplitude   GISSMOMF000535   17    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   17    
     2   1   2.67902   .   GISSMOMF000535   17    
     3   1   7.49569   .   GISSMOMF000535   17    
     4   1   7.50908   .   GISSMOMF000535   17    
     5   1   7.71295   .   GISSMOMF000535   17    
     6   1   7.7264    .   GISSMOMF000535   17    

   stop_

save_

save_spectral_peak_list_18
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_18
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             18
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_60MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   18    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   18    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   18    
     2   .   'standard peak'   GISSMOMF000535   18    
     3   .   'standard peak'   GISSMOMF000535   18    
     4   .   'standard peak'   GISSMOMF000535   18    
     5   .   'standard peak'   GISSMOMF000535   18    
     6   .   'standard peak'   GISSMOMF000535   18    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.504901    .   amplitude   GISSMOMF000535   18    
     2   1.00001     .   amplitude   GISSMOMF000535   18    
     3   0.0691306   .   amplitude   GISSMOMF000535   18    
     4   0.223206    .   amplitude   GISSMOMF000535   18    
     5   0.223205    .   amplitude   GISSMOMF000535   18    
     6   0.069087    .   amplitude   GISSMOMF000535   18    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44366   .   GISSMOMF000535   18    
     2   1   2.67906   .   GISSMOMF000535   18    
     3   1   7.41392   .   GISSMOMF000535   18    
     4   1   7.55219   .   GISSMOMF000535   18    
     5   1   7.66983   .   GISSMOMF000535   18    
     6   1   7.80816   .   GISSMOMF000535   18    

   stop_

save_

save_spectral_peak_list_19
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_19
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             19
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  14
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_800MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   19    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   19    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   19    
     2   .   'standard peak'   GISSMOMF000535   19    
     3   .   'standard peak'   GISSMOMF000535   19    
     4   .   'standard peak'   GISSMOMF000535   19    
     5   .   'standard peak'   GISSMOMF000535   19    
     6   .   'standard peak'   GISSMOMF000535   19    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.513984   .   amplitude   GISSMOMF000535   19    
     2   1.0008     .   amplitude   GISSMOMF000535   19    
     3   0.14139    .   amplitude   GISSMOMF000535   19    
     4   0.150851   .   amplitude   GISSMOMF000535   19    
     5   0.150817   .   amplitude   GISSMOMF000535   19    
     6   0.140644   .   amplitude   GISSMOMF000535   19    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   19    
     2   1   2.67905   .   GISSMOMF000535   19    
     3   1   7.49744   .   GISSMOMF000535   19    
     4   1   7.50756   .   GISSMOMF000535   19    
     5   1   7.71445   .   GISSMOMF000535   19    
     6   1   7.72468   .   GISSMOMF000535   19    

   stop_

save_

save_spectral_peak_list_20
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_20
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             20
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  17
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_1000MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   20    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   20    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   20    
     2   .   'GSD peak'   GISSMOMF000535   20    
     3   .   'GSD peak'   GISSMOMF000535   20    
     4   .   'GSD peak'   GISSMOMF000535   20    
     5   .   'GSD peak'   GISSMOMF000535   20    
     6   .   'GSD peak'   GISSMOMF000535   20    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.670165   .   amplitude   GISSMOMF000535   20    
     2   1.06673    .   amplitude   GISSMOMF000535   20    
     3   0.141066   .   amplitude   GISSMOMF000535   20    
     4   0.147128   .   amplitude   GISSMOMF000535   20    
     5   0.147536   .   amplitude   GISSMOMF000535   20    
     6   0.138637   .   amplitude   GISSMOMF000535   20    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   20    
     2   1   2.67903   .   GISSMOMF000535   20    
     3   1   7.49846   .   GISSMOMF000535   20    
     4   1   7.50654   .   GISSMOMF000535   20    
     5   1   7.71547   .   GISSMOMF000535   20    
     6   1   7.72356   .   GISSMOMF000535   20    

   stop_

save_

save_spectral_peak_list_21
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_21
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             21
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  16
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_950MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   21    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   21    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   21    
     2   .   'standard peak'   GISSMOMF000535   21    
     3   .   'standard peak'   GISSMOMF000535   21    
     4   .   'standard peak'   GISSMOMF000535   21    
     5   .   'standard peak'   GISSMOMF000535   21    
     6   .   'standard peak'   GISSMOMF000535   21    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.520867   .   amplitude   GISSMOMF000535   21    
     2   1.00039    .   amplitude   GISSMOMF000535   21    
     3   0.144921   .   amplitude   GISSMOMF000535   21    
     4   0.151497   .   amplitude   GISSMOMF000535   21    
     5   0.151494   .   amplitude   GISSMOMF000535   21    
     6   0.144669   .   amplitude   GISSMOMF000535   21    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   21    
     2   1   2.67904   .   GISSMOMF000535   21    
     3   1   7.49822   .   GISSMOMF000535   21    
     4   1   7.50677   .   GISSMOMF000535   21    
     5   1   7.71524   .   GISSMOMF000535   21    
     6   1   7.72379   .   GISSMOMF000535   21    

   stop_

save_

save_spectral_peak_list_22
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_22
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             22
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_90MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   22    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   22    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   22    
     2   .   'GSD peak'   GISSMOMF000535   22    
     3   .   'GSD peak'   GISSMOMF000535   22    
     4   .   'GSD peak'   GISSMOMF000535   22    
     5   .   'GSD peak'   GISSMOMF000535   22    
     6   .   'GSD peak'   GISSMOMF000535   22    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.64559     .   amplitude   GISSMOMF000535   22    
     2   1.29136     .   amplitude   GISSMOMF000535   22    
     3   0.0853456   .   amplitude   GISSMOMF000535   22    
     4   0.19557     .   amplitude   GISSMOMF000535   22    
     5   0.194132    .   amplitude   GISSMOMF000535   22    
     6   0.0842663   .   amplitude   GISSMOMF000535   22    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   22    
     2   1   2.67909   .   GISSMOMF000535   22    
     3   1   7.44811   .   GISSMOMF000535   22    
     4   1   7.5391    .   GISSMOMF000535   22    
     5   1   7.68299   .   GISSMOMF000535   22    
     6   1   7.77414   .   GISSMOMF000535   22    

   stop_

save_

save_spectral_peak_list_23
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_23
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             23
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  12
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_700MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   23    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   23    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   23    
     2   .   'standard peak'   GISSMOMF000535   23    
     3   .   'standard peak'   GISSMOMF000535   23    
     4   .   'standard peak'   GISSMOMF000535   23    
     5   .   'standard peak'   GISSMOMF000535   23    
     6   .   'standard peak'   GISSMOMF000535   23    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.511031   .   amplitude   GISSMOMF000535   23    
     2   1.00067    .   amplitude   GISSMOMF000535   23    
     3   0.137921   .   amplitude   GISSMOMF000535   23    
     4   0.152333   .   amplitude   GISSMOMF000535   23    
     5   0.152331   .   amplitude   GISSMOMF000535   23    
     6   0.137743   .   amplitude   GISSMOMF000535   23    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   23    
     2   1   2.67905   .   GISSMOMF000535   23    
     3   1   7.49665   .   GISSMOMF000535   23    
     4   1   7.50825   .   GISSMOMF000535   23    
     5   1   7.71376   .   GISSMOMF000535   23    
     6   1   7.72536   .   GISSMOMF000535   23    

   stop_

save_

save_spectral_peak_list_24
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_24
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             24
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  13
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_750MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   24    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   24    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   24    
     2   .   'standard peak'   GISSMOMF000535   24    
     3   .   'standard peak'   GISSMOMF000535   24    
     4   .   'standard peak'   GISSMOMF000535   24    
     5   .   'standard peak'   GISSMOMF000535   24    
     6   .   'standard peak'   GISSMOMF000535   24    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.512415   .   amplitude   GISSMOMF000535   24    
     2   1.00074    .   amplitude   GISSMOMF000535   24    
     3   0.138533   .   amplitude   GISSMOMF000535   24    
     4   0.152908   .   amplitude   GISSMOMF000535   24    
     5   0.151993   .   amplitude   GISSMOMF000535   24    
     6   0.139371   .   amplitude   GISSMOMF000535   24    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   24    
     2   1   2.67905   .   GISSMOMF000535   24    
     3   1   7.49704   .   GISSMOMF000535   24    
     4   1   7.50785   .   GISSMOMF000535   24    
     5   1   7.71416   .   GISSMOMF000535   24    
     6   1   7.72497   .   GISSMOMF000535   24    

   stop_

save_

save_spectral_peak_list_25
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_25
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             25
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  8
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_300MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   25    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   25    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   25    
     2   .   'standard peak'   GISSMOMF000535   25    
     3   .   'standard peak'   GISSMOMF000535   25    
     4   .   'standard peak'   GISSMOMF000535   25    
     5   .   'standard peak'   GISSMOMF000535   25    
     6   .   'standard peak'   GISSMOMF000535   25    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.502827   .   amplitude   GISSMOMF000535   25    
     2   1.00017    .   amplitude   GISSMOMF000535   25    
     3   0.125543   .   amplitude   GISSMOMF000535   25    
     4   0.15982    .   amplitude   GISSMOMF000535   25    
     5   0.159981   .   amplitude   GISSMOMF000535   25    
     6   0.125552   .   amplitude   GISSMOMF000535   25    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   25    
     2   1   2.67906   .   GISSMOMF000535   25    
     3   1   7.48819   .   GISSMOMF000535   25    
     4   1   7.51533   .   GISSMOMF000535   25    
     5   1   7.70675   .   GISSMOMF000535   25    
     6   1   7.73382   .   GISSMOMF000535   25    

   stop_

save_

save_spectral_peak_list_26
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_26
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             26
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  18
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_1300MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   26    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   26    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   26    
     2   .   'GSD peak'   GISSMOMF000535   26    
     3   .   'GSD peak'   GISSMOMF000535   26    
     4   .   'GSD peak'   GISSMOMF000535   26    
     5   .   'GSD peak'   GISSMOMF000535   26    
     6   .   'GSD peak'   GISSMOMF000535   26    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.567168   .   amplitude   GISSMOMF000535   26    
     2   0.990164   .   amplitude   GISSMOMF000535   26    
     3   0.146005   .   amplitude   GISSMOMF000535   26    
     4   0.150198   .   amplitude   GISSMOMF000535   26    
     5   0.149707   .   amplitude   GISSMOMF000535   26    
     6   0.146314   .   amplitude   GISSMOMF000535   26    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   26    
     2   1   2.67905   .   GISSMOMF000535   26    
     3   1   7.49943   .   GISSMOMF000535   26    
     4   1   7.50567   .   GISSMOMF000535   26    
     5   1   7.71635   .   GISSMOMF000535   26    
     6   1   7.72258   .   GISSMOMF000535   26    

   stop_

save_

save_spectral_peak_list_27
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_27
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             27
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_100MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   27    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   27    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   27    
     2   .   'standard peak'   GISSMOMF000535   27    
     3   .   'standard peak'   GISSMOMF000535   27    
     4   .   'standard peak'   GISSMOMF000535   27    
     5   .   'standard peak'   GISSMOMF000535   27    
     6   .   'standard peak'   GISSMOMF000535   27    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.50312     .   amplitude   GISSMOMF000535   27    
     2   1.00002     .   amplitude   GISSMOMF000535   27    
     3   0.0937853   .   amplitude   GISSMOMF000535   27    
     4   0.191694    .   amplitude   GISSMOMF000535   27    
     5   0.191753    .   amplitude   GISSMOMF000535   27    
     6   0.0937644   .   amplitude   GISSMOMF000535   27    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   27    
     2   1   2.67906   .   GISSMOMF000535   27    
     3   1   7.45419   .   GISSMOMF000535   27    
     4   1   7.53615   .   GISSMOMF000535   27    
     5   1   7.68587   .   GISSMOMF000535   27    
     6   1   7.76783   .   GISSMOMF000535   27    

   stop_

save_

save_spectral_peak_list_28
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_28
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             28
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  7
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_200MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   28    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   28    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   28    
     2   .   'standard peak'   GISSMOMF000535   28    
     3   .   'standard peak'   GISSMOMF000535   28    
     4   .   'standard peak'   GISSMOMF000535   28    
     5   .   'standard peak'   GISSMOMF000535   28    
     6   .   'standard peak'   GISSMOMF000535   28    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.50217    .   amplitude   GISSMOMF000535   28    
     2   1.00008    .   amplitude   GISSMOMF000535   28    
     3   0.117307   .   amplitude   GISSMOMF000535   28    
     4   0.167509   .   amplitude   GISSMOMF000535   28    
     5   0.167504   .   amplitude   GISSMOMF000535   28    
     6   0.117181   .   amplitude   GISSMOMF000535   28    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   28    
     2   1   2.67906   .   GISSMOMF000535   28    
     3   1   7.48036   .   GISSMOMF000535   28    
     4   1   7.52108   .   GISSMOMF000535   28    
     5   1   7.70094   .   GISSMOMF000535   28    
     6   1   7.74172   .   GISSMOMF000535   28    

   stop_

save_

save_spectral_peak_list_29
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_29
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             29
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  15
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_900MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   29    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   29    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   29    
     2   .   'standard peak'   GISSMOMF000535   29    
     3   .   'standard peak'   GISSMOMF000535   29    
     4   .   'standard peak'   GISSMOMF000535   29    
     5   .   'standard peak'   GISSMOMF000535   29    
     6   .   'standard peak'   GISSMOMF000535   29    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.518888   .   amplitude   GISSMOMF000535   29    
     2   1.00038    .   amplitude   GISSMOMF000535   29    
     3   0.142688   .   amplitude   GISSMOMF000535   29    
     4   0.152091   .   amplitude   GISSMOMF000535   29    
     5   0.151812   .   amplitude   GISSMOMF000535   29    
     6   0.142926   .   amplitude   GISSMOMF000535   29    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   29    
     2   1   2.67904   .   GISSMOMF000535   29    
     3   1   7.49802   .   GISSMOMF000535   29    
     4   1   7.50707   .   GISSMOMF000535   29    
     5   1   7.71504   .   GISSMOMF000535   29    
     6   1   7.72409   .   GISSMOMF000535   29    

   stop_

save_

save_spectral_peak_list_30
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_30
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             30
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  18
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_1300MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   30    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   30    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   30    
     2   .   'standard peak'   GISSMOMF000535   30    
     3   .   'standard peak'   GISSMOMF000535   30    
     4   .   'standard peak'   GISSMOMF000535   30    
     5   .   'standard peak'   GISSMOMF000535   30    
     6   .   'standard peak'   GISSMOMF000535   30    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.536544   .   amplitude   GISSMOMF000535   30    
     2   1.00043    .   amplitude   GISSMOMF000535   30    
     3   0.150347   .   amplitude   GISSMOMF000535   30    
     4   0.153497   .   amplitude   GISSMOMF000535   30    
     5   0.153906   .   amplitude   GISSMOMF000535   30    
     6   0.149983   .   amplitude   GISSMOMF000535   30    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   30    
     2   1   2.67903   .   GISSMOMF000535   30    
     3   1   7.4994    .   GISSMOMF000535   30    
     4   1   7.50569   .   GISSMOMF000535   30    
     5   1   7.71632   .   GISSMOMF000535   30    
     6   1   7.72261   .   GISSMOMF000535   30    

   stop_

save_

save_spectral_peak_list_31
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_31
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             31
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  10
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_500MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   31    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   31    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   31    
     2   .   'standard peak'   GISSMOMF000535   31    
     3   .   'standard peak'   GISSMOMF000535   31    
     4   .   'standard peak'   GISSMOMF000535   31    
     5   .   'standard peak'   GISSMOMF000535   31    
     6   .   'standard peak'   GISSMOMF000535   31    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.506101   .   amplitude   GISSMOMF000535   31    
     2   1.00041    .   amplitude   GISSMOMF000535   31    
     3   0.133098   .   amplitude   GISSMOMF000535   31    
     4   0.154265   .   amplitude   GISSMOMF000535   31    
     5   0.154316   .   amplitude   GISSMOMF000535   31    
     6   0.133055   .   amplitude   GISSMOMF000535   31    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   31    
     2   1   2.67906   .   GISSMOMF000535   31    
     3   1   7.49419   .   GISSMOMF000535   31    
     4   1   7.51041   .   GISSMOMF000535   31    
     5   1   7.7116    .   GISSMOMF000535   31    
     6   1   7.72782   .   GISSMOMF000535   31    

   stop_

save_

save_spectral_peak_list_32
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_32
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             32
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  11
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_600MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated standard peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   32    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   32    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'standard peak'   GISSMOMF000535   32    
     2   .   'standard peak'   GISSMOMF000535   32    
     3   .   'standard peak'   GISSMOMF000535   32    
     4   .   'standard peak'   GISSMOMF000535   32    
     5   .   'standard peak'   GISSMOMF000535   32    
     6   .   'standard peak'   GISSMOMF000535   32    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.508323   .   amplitude   GISSMOMF000535   32    
     2   1.00054    .   amplitude   GISSMOMF000535   32    
     3   0.136272   .   amplitude   GISSMOMF000535   32    
     4   0.152561   .   amplitude   GISSMOMF000535   32    
     5   0.152543   .   amplitude   GISSMOMF000535   32    
     6   0.136003   .   amplitude   GISSMOMF000535   32    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   32    
     2   1   2.67906   .   GISSMOMF000535   32    
     3   1   7.49564   .   GISSMOMF000535   32    
     4   1   7.50913   .   GISSMOMF000535   32    
     5   1   7.71288   .   GISSMOMF000535   32    
     6   1   7.72645   .   GISSMOMF000535   32    

   stop_

save_

save_spectral_peak_list_33
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_33
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             33
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  7
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_200MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   33    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   33    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   33    
     2   .   'GSD peak'   GISSMOMF000535   33    
     3   .   'GSD peak'   GISSMOMF000535   33    
     4   .   'GSD peak'   GISSMOMF000535   33    
     5   .   'GSD peak'   GISSMOMF000535   33    
     6   .   'GSD peak'   GISSMOMF000535   33    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.649468   .   amplitude   GISSMOMF000535   33    
     2   1.29356    .   amplitude   GISSMOMF000535   33    
     3   0.122781   .   amplitude   GISSMOMF000535   33    
     4   0.168508   .   amplitude   GISSMOMF000535   33    
     5   0.163585   .   amplitude   GISSMOMF000535   33    
     6   0.116023   .   amplitude   GISSMOMF000535   33    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   33    
     2   1   2.67921   .   GISSMOMF000535   33    
     3   1   7.48041   .   GISSMOMF000535   33    
     4   1   7.52102   .   GISSMOMF000535   33    
     5   1   7.70106   .   GISSMOMF000535   33    
     6   1   7.74164   .   GISSMOMF000535   33    

   stop_

save_

save_spectral_peak_list_34
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_list_34
   _Spectral_peak_list.Entry_ID                       GISSMOMF000535
   _Spectral_peak_list.ID                             34
   _Spectral_peak_list.Info_src_ID                    1
   _Spectral_peak_list.Sample_ID                      .
   _Spectral_peak_list.Sample_label                   .
   _Spectral_peak_list.Sample_condition_list_ID       .
   _Spectral_peak_list.Sample_condition_list_label    .
   _Spectral_peak_list.Experiment_ID                  15
   _Spectral_peak_list.Experiment_name                simulated_1D-1H_at_900MHz
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'MNova automated GSD peak picking on simulated spectrum'

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   .   .   .   .   .   GISSMOMF000535   34    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     3   $software_3   .   .   GISSMOMF000535   34    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   .   'GSD peak'   GISSMOMF000535   34    
     2   .   'GSD peak'   GISSMOMF000535   34    
     3   .   'GSD peak'   GISSMOMF000535   34    
     4   .   'GSD peak'   GISSMOMF000535   34    
     5   .   'GSD peak'   GISSMOMF000535   34    
     6   .   'GSD peak'   GISSMOMF000535   34    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   0.666055   .   amplitude   GISSMOMF000535   34    
     2   1.04845    .   amplitude   GISSMOMF000535   34    
     3   0.135748   .   amplitude   GISSMOMF000535   34    
     4   0.145157   .   amplitude   GISSMOMF000535   34    
     5   0.147426   .   amplitude   GISSMOMF000535   34    
     6   0.135694   .   amplitude   GISSMOMF000535   34    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   2.44365   .   GISSMOMF000535   34    
     2   1   2.67903   .   GISSMOMF000535   34    
     3   1   7.4981    .   GISSMOMF000535   34    
     4   1   7.50704   .   GISSMOMF000535   34    
     5   1   7.71511   .   GISSMOMF000535   34    
     6   1   7.72405   .   GISSMOMF000535   34    

   stop_

save_
