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)

4-Chlorophenylacetate

Simulation outputs:

InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01090
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Note 1 14,15?12,13

Sample description:

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

Spin System Matrix

12 13 14 15 16 17
12 7.236 7.349 0 0 1.0 1.0
13 0 7.355 0 0 0 0
14 0 0 7.355 9.307 0 0
15 0 0 0 7.236 0 0
16 0 0 0 0 3.501 -12.4
17 0 0 0 0 0 3.501

Spectra

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

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PPM Amplitude Peak Type
1.00001 standard
0.426554 standard
0.585722 standard
0.616586 standard
0.422679 standard
1.125e-06 standard
0.63864 standard
0.0502481 standard
1.0 standard
0.0551471 standard
1.125e-06 standard
0.861081 standard
0.0966343 standard
0.0957991 standard
0.919439 standard
1.0 standard
0.108856 standard
0.089959 standard
0.979042 standard
0.150844 standard
0.911089 standard
1.00001 standard
0.162329 standard
0.140521 standard
1.0 standard
0.174405 standard
0.891569 standard
0.979303 standard
0.184292 standard
0.162636 standard
1.00001 standard
0.193 standard
0.858872 standard
0.94423 standard
0.201404 standard
0.180563 standard
1.00001 standard
0.316191 standard
0.700329 standard
0.753486 standard
0.313851 standard
1.00004 standard
0.371529 standard
0.634044 standard
0.67053 standard
0.368289 standard
1.00007 standard
0.401743 standard
0.599516 standard
0.639063 standard
0.40164 standard
1.00001 standard
0.426591 standard
0.585729 standard
0.616594 standard
0.420743 standard
1.00013 standard
0.437925 standard
0.575969 standard
0.605474 standard
0.442094 standard
1.00015 standard
0.448393 standard
0.573045 standard
0.589153 standard
0.460672 standard
1.00028 standard
0.438126 standard
0.546672 standard
0.5706 standard
0.437023 standard
1.00021 standard
0.452905 standard
0.561656 standard
0.586726 standard
0.466608 standard
1.00038 standard
0.457971 standard
0.543982 standard
0.566243 standard
0.454894 standard
1.00029 standard
0.466736 standard
0.558422 standard
0.565972 standard
0.473309 standard
1.0 standard
0.455479 standard
0.541629 standard
0.564346 standard
0.47486 standard
1.00058 standard
0.464782 standard
0.53879 standard
0.563233 standard
0.457901 standard
1.00118 standard
0.451792 standard
0.513167 standard
0.535834 standard
0.459532 standard
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