Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Propiolic acid

Simulation outputs:

InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01059
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
Note 1 Processed by Michael Kuehne
Note 2 Done but many other peaks in spectrum not matched; likely impurities

Sample description:

Compound Type Concentration
Propiolic 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

6
6 3.073

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
1.0 standard
1.0 standard
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