Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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Benzenesulfonamide

Simulation outputs:

InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04522
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
Note 1 None

Sample description:

Compound Type Concentration
Benzenesulfonamide Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

11 12 13 14 15
11 7.707 7.836 7.836 0 0
12 0 7.631 1.5 7.929 0
13 0 0 7.631 0 7.929
14 0 0 0 7.925 1.5
15 0 0 0 0 7.925

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.376902 standard
0.903158 standard
0.598507 standard
0.410001 standard
0.466591 standard
0.213504 standard
1.0005 standard
0.915247 standard
0.0234051 standard
0.216818 standard
1.0 standard
0.553347 standard
0.603498 standard
0.16449 standard
0.0369881 standard
0.33252 standard
1.0 standard
0.541483 standard
0.269378 standard
0.0510033 standard
0.109896 standard
0.388732 standard
1.0 standard
0.0929183 standard
0.538861 standard
0.463696 standard
0.248148 standard
0.341889 standard
0.0565634 standard
0.110605 standard
0.398049 standard
1.0 standard
0.0933017 standard
0.536054 standard
0.478194 standard
0.362994 standard
0.0624166 standard
0.105073 standard
0.108582 standard
0.403575 standard
1.00001 standard
0.069314 standard
0.53395 standard
0.489577 standard
0.381209 standard
0.20938 standard
0.703564 standard
0.869571 standard
0.719395 standard
0.264859 standard
0.271286 standard
0.119553 standard
0.020013 standard
1.0 standard
0.818603 standard
0.256404 standard
0.751596 standard
0.690019 standard
0.529902 standard
0.333161 standard
0.151951 standard
1.00012 standard
0.847198 standard
0.305181 standard
0.812294 standard
0.634375 standard
0.468779 standard
0.387811 standard
0.180134 standard
1.00005 standard
0.874295 standard
0.347253 standard
0.861964 standard
0.60318 standard
0.4309 standard
0.432301 standard
0.19841 standard
1.00003 standard
0.895004 standard
0.376902 standard
0.903158 standard
0.598509 standard
0.410002 standard
0.466591 standard
0.213503 standard
1.0005 standard
0.915246 standard
0.395601 standard
0.916355 standard
0.583417 standard
0.391423 standard
0.491767 standard
0.223467 standard
1.00018 standard
0.929725 standard
0.40244 standard
0.927797 standard
0.578524 standard
0.385376 standard
0.497846 standard
0.227998 standard
1.00008 standard
0.933472 standard
0.407721 standard
0.932622 standard
0.577268 standard
0.379224 standard
0.506134 standard
0.231642 standard
1.00002 standard
0.938213 standard
0.422348 standard
0.943252 standard
0.559762 standard
0.36844 standard
0.516841 standard
0.237499 standard
1.00102 standard
0.938378 standard
0.434129 standard
0.95034 standard
0.56917 standard
0.367812 standard
0.528209 standard
0.242887 standard
1.00142 standard
0.963981 standard
0.449228 standard
0.973338 standard
0.567825 standard
0.368495 standard
0.539636 standard
0.24858 standard
1.00134 standard
0.982292 standard
0.463893 standard
0.981605 standard
0.55186 standard
0.351763 standard
0.559473 standard
0.259229 standard
1.00127 standard
0.984888 standard
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