Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Citrate

Simulation outputs:

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00829
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Note 1 15,16?14,17
Note 2 15,16 and 14,17 grouped based on qm

Sample description:

Compound Type Concentration
Citrate Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17
14 2.643 -15.063 0 0
15 0 2.522 0 0
16 0 0 2.522 -15.063
17 0 0 0 2.643

Spectra

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

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PPM Amplitude Peak Type
0.61067 standard
1.0 standard
1.0 standard
0.61067 standard
0.0182171 standard
1.0 standard
0.0182161 standard
0.0479358 standard
1.0 standard
1.0 standard
0.0479356 standard
0.0842093 standard
1.00001 standard
1.00001 standard
0.0842093 standard
0.103442 standard
1.00002 standard
1.00002 standard
0.103438 standard
0.121493 standard
1.00002 standard
1.00002 standard
0.121498 standard
0.308718 standard
0.999998 standard
1.0 standard
0.308725 standard
0.445912 standard
1.0 standard
1.0 standard
0.445912 standard
0.541944 standard
0.999994 standard
1.0 standard
0.541956 standard
0.610834 standard
0.999991 standard
1.0 standard
0.61085 standard
0.662228 standard
1.0 standard
1.0 standard
0.662228 standard
0.7024 standard
1.0 standard
1.0 standard
0.7024 standard
0.718993 standard
0.999984 standard
1.0 standard
0.719016 standard
0.733736 standard
1.0 standard
0.999982 standard
0.733711 standard
0.759173 standard
1.0 standard
0.99998 standard
0.759146 standard
0.77016 standard
1.0 standard
1.0 standard
0.77016 standard
0.780207 standard
1.0 standard
1.0 standard
0.780207 standard
0.797907 standard
1.0 standard
1.0 standard
0.797907 standard
0.82598 standard
1.0 standard
0.999968 standard
0.825941 standard
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