Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Phosphonoacetic acid

Simulation outputs:

InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00679
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Note 1 Oscar Li
Additional coupling constants
Spin Coupling constant
9 20.397
10 20.397

Sample description:

Compound Type Concentration
phosphonoacetic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10
9 2.64 -12.4
10 0 2.64

Spectra

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

Help

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PPM Amplitude Peak Type
1.00032 standard
1.00032 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.00001 standard
1.00001 standard
1.00003 standard
1.00003 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00009 standard
1.00009 standard
1.00001 standard
1.00001 standard
1.00048 standard
1.00048 standard
1.00075 standard
1.00075 standard
1.00009 standard
1.00009 standard
1.00008 standard
1.00008 standard
1.00214 standard
1.00214 standard
1.00073 standard
1.00073 standard
1.00073 standard
1.00073 standard
1.00046 standard
1.00046 standard
1.00401 standard
1.00401 standard
1.00021 standard
1.00021 standard
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