Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Methylphenylacetate

Simulation outputs:

InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01622
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
Note 1 Looks like NMR contains contamination. Fitted by splitting matrix.
Note 2 Oscar Li

Sample description:

Compound Type Concentration
3-Methylphenylacetate Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16 17 18 19 20 21
12 2.324 0 -12.4 0 0 0 0 0 0 0
13 0 2.324 0 0 0 0 0 0 0 0
14 0 0 2.324 0 0 0 0 0 0 0
15 0 0 0 2.347 -12.4 0 0 0 0 0
16 0 0 0 0 2.347 -12.4 0 0 0 0
17 0 0 0 0 0 2.347 0 0 0 0
18 0 0 0 0 0 0 7.349 7.847 7.95 0
19 0 0 0 0 0 0 0 7.179 1.33 1.33
20 0 0 0 0 0 0 0 0 6.942 1.33
21 0 0 0 0 0 0 0 0 0 6.989

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
0.9232 standard
0.0766661 standard
0.0828702 standard
0.153564 standard
0.0725194 standard
0.0860445 standard
0.0619707 standard
0.10577 standard
0.0484532 standard
1.0 standard
0.165174 standard
0.152727 standard
0.0425301 standard
0.0107321 standard
1.0 standard
0.93622 standard
0.0440761 standard
0.0452941 standard
0.192565 standard
0.0407331 standard
0.115045 standard
0.130119 standard
0.0589493 standard
0.0159641 standard
1.00001 standard
0.927869 standard
0.0537383 standard
0.21459 standard
0.0414931 standard
0.101935 standard
0.093406 standard
0.070601 standard
0.021181 standard
1.0 standard
0.926272 standard
0.057309 standard
0.218153 standard
0.0439551 standard
0.10048 standard
0.088226 standard
0.0754092 standard
0.0239401 standard
1.0 standard
0.925312 standard
0.0601 standard
0.216416 standard
0.0454641 standard
0.099409 standard
0.0853192 standard
0.080238 standard
0.026422 standard
1.00003 standard
0.923406 standard
0.071477 standard
0.0931819 standard
0.157312 standard
0.0612051 standard
0.0933392 standard
0.0719453 standard
0.100124 standard
0.0394789 standard
1.0 standard
0.923247 standard
0.0746053 standard
0.0859313 standard
0.15462 standard
0.0674617 standard
0.0898353 standard
0.0665306 standard
0.103825 standard
0.044305 standard
1.0 standard
0.923213 standard
0.0757972 standard
0.0838707 standard
0.1544 standard
0.0708681 standard
0.087319 standard
0.0637051 standard
0.105069 standard
0.0468794 standard
1.0 standard
0.9232 standard
0.0767271 standard
0.0828662 standard
0.153548 standard
0.0725123 standard
0.0860325 standard
0.0619677 standard
0.105776 standard
0.0484523 standard
1.0 standard
0.923193 standard
0.0771551 standard
0.0822734 standard
0.154716 standard
0.0736896 standard
0.0850698 standard
0.0608251 standard
0.105921 standard
0.0495269 standard
1.0 standard
0.923188 standard
0.0771769 standard
0.0821826 standard
0.154333 standard
0.0742642 standard
0.0839448 standard
0.0600042 standard
0.106038 standard
0.050313 standard
1.0 standard
0.923187 standard
0.0776226 standard
0.0816043 standard
0.153561 standard
0.0755483 standard
0.0839788 standard
0.0597224 standard
0.106355 standard
0.050624 standard
1.0 standard
0.923185 standard
0.0775706 standard
0.0812801 standard
0.153183 standard
0.0750168 standard
0.0835129 standard
0.0594044 standard
0.106395 standard
0.050916 standard
1.0 standard
0.923183 standard
0.0787311 standard
0.0820557 standard
0.153571 standard
0.0756885 standard
0.0832658 standard
0.0589705 standard
0.106262 standard
0.051392 standard
1.0 standard
0.923182 standard
0.0784195 standard
0.081543 standard
0.154349 standard
0.0762604 standard
0.0824411 standard
0.0587415 standard
0.10647 standard
0.0515258 standard
1.0 standard
0.923181 standard
0.0795026 standard
0.0796164 standard
0.153567 standard
0.076071 standard
0.0828188 standard
0.0575105 standard
0.106566 standard
0.0527339 standard
1.0 standard
0.92318 standard
0.0801231 standard
0.0791372 standard
0.154757 standard
0.0769561 standard
0.0832118 standard
0.0572765 standard
0.106553 standard
0.0529328 standard
1.0 standard
0.923178 standard
0.0793746 standard
0.0805676 standard
0.153035 standard
0.0778632 standard
0.0818674 standard
0.0569345 standard
0.106554 standard
0.0533421 standard
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