Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Methylpicolinic acid

Simulation outputs:

InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03104
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
Note 1 15?16

Sample description:

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

Spin System Matrix

11 12 13 14 15 16
11 2.325 -14.0 -14.0 0 0 0
12 0 2.325 -14.0 0 0 0
13 0 0 2.325 0 0 0
14 0 0 0 7.323 7.125 4.704
15 0 0 0 0 7.721 0
16 0 0 0 0 0 8.249

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.208994 standard
0.213989 standard
0.209382 standard
0.253139 standard
1.0 standard
0.259764 standard
0.311017 standard
0.278039 standard
1.0 standard
0.222981 standard
0.265856 standard
0.266893 standard
1.0 standard
0.216598 standard
0.248386 standard
0.197115 standard
0.261763 standard
1.0 standard
0.214703 standard
0.24279 standard
0.19731 standard
0.259703 standard
1.0 standard
0.21365 standard
0.239127 standard
0.197995 standard
0.258838 standard
1.0 standard
0.210542 standard
0.223762 standard
0.203004 standard
0.254 standard
1.0 standard
0.209 standard
0.218831 standard
0.205378 standard
0.252888 standard
1.0 standard
0.209478 standard
0.21664 standard
0.207145 standard
0.252711 standard
1.0 standard
0.20939 standard
0.215555 standard
0.207947 standard
0.252899 standard
1.0 standard
0.208895 standard
0.213914 standard
0.209065 standard
0.252899 standard
1.0 standard
0.208882 standard
0.212788 standard
0.210316 standard
0.252622 standard
1.0 standard
0.208883 standard
0.212311 standard
0.210923 standard
0.253488 standard
1.0 standard
0.208539 standard
0.211924 standard
0.210761 standard
0.253296 standard
1.0 standard
0.209597 standard
0.211598 standard
0.211597 standard
0.254643 standard
1.0 standard
0.208733 standard
0.211482 standard
0.211482 standard
0.252957 standard
1.0 standard
0.209049 standard
0.211497 standard
0.211552 standard
0.251482 standard
1.0 standard
0.209915 standard
0.21073 standard
0.210743 standard
0.25461 standard
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