Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Phenylbutyric-acid

Simulation outputs:

InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01295
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
Note 1 22,23?20,21
Note 2 Ethanol 5.3328,3.5544,1.1105

Sample description:

Compound Type Concentration
4-phenylbutyric acid Solute Saturated1
ethanol Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

13 14 18 19 15 22 23 16 17 20 21
13 7.131 6.876 1.481 1.481 8.151 0 0 0 0 0 0
14 0 7.231 7.5 0 1.481 0 0 0 0 0 0
18 0 0 7.156 1.481 0 0 0 0 0 0 0
19 0 0 0 7.156 7.5 0 0 0 0 0 0
15 0 0 0 0 7.231 0 0 0 0 0 0
22 0 0 0 0 0 2.633 -12.4 7.69 7.69 0 0
23 0 0 0 0 0 0 2.633 7.69 7.69 0 0
16 0 0 0 0 0 0 0 1.895 -12.4 7.279 7.279
17 0 0 0 0 0 0 0 0 1.895 7.279 7.279
20 0 0 0 0 0 0 0 0 0 2.258 -12.4
21 0 0 0 0 0 0 0 0 0 0 2.258

Spectra

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PPM Amplitude Peak Type
0.123378 standard
0.465487 standard
0.714789 standard
0.5133 standard
0.153123 standard
0.546198 standard
0.978025 standard
0.469847 standard
0.522822 standard
0.983392 standard
0.493022 standard
0.170788 standard
0.362865 standard
0.864442 standard
1.0002 standard
0.714644 standard
0.986073 standard
0.367354 standard
0.00602112 standard
0.035258 standard
0.0632601 standard
0.0692471 standard
0.204258 standard
0.156067 standard
0.117239 standard
0.154482 standard
0.0465171 standard
1.0 standard
0.00905912 standard
0.0126461 standard
0.0443101 standard
0.0920631 standard
0.10361 standard
0.0790793 standard
0.15558 standard
0.163077 standard
0.052164 standard
0.0426221 standard
0.118391 standard
0.178049 standard
0.0648531 standard
0.00782012 standard
1.00001 standard
0.00837012 standard
0.0133011 standard
0.016542 standard
0.0639041 standard
0.129466 standard
0.124201 standard
0.0549961 standard
0.05838 standard
0.172472 standard
0.192466 standard
0.0656551 standard
0.147964 standard
0.223511 standard
0.090146 standard
0.0180421 standard
0.0179771 standard
1.0 standard
0.0211941 standard
0.0141791 standard
0.0162461 standard
0.0193591 standard
0.0777772 standard
0.154256 standard
0.142213 standard
0.0569802 standard
0.059054 standard
0.188692 standard
0.219666 standard
0.07741 standard
0.167346 standard
0.257305 standard
0.106901 standard
0.0240761 standard
1.0 standard
0.029422 standard
0.018601 standard
0.019638 standard
0.0225923 standard
0.0932391 standard
0.181026 standard
0.162243 standard
0.0603474 standard
0.0615542 standard
0.207077 standard
0.251183 standard
0.0920212 standard
0.187354 standard
0.293101 standard
0.12536 standard
0.030388 standard
1.0 standard
0.213036 standard
0.036631 standard
0.0247861 standard
0.0611901 standard
0.25146 standard
0.428512 standard
0.338412 standard
0.1039 standard
0.374341 standard
0.583855 standard
0.25207 standard
0.354846 standard
0.619657 standard
0.290502 standard
0.079772 standard
0.084995 standard
0.361624 standard
0.445775 standard
1.0 standard
0.65934 standard
0.362104 standard
0.128593 standard
0.0915821 standard
0.357374 standard
0.579615 standard
0.435532 standard
0.131098 standard
0.468156 standard
0.790069 standard
0.362293 standard
0.447669 standard
0.809599 standard
0.392188 standard
0.11984 standard
0.100605 standard
0.33406 standard
0.60161 standard
0.494434 standard
1.00005 standard
0.691147 standard
0.687274 standard
0.23158 standard
0.111115 standard
0.426107 standard
0.664521 standard
0.480697 standard
0.145368 standard
0.518938 standard
0.907864 standard
0.429308 standard
0.492358 standard
0.918064 standard
0.457338 standard
0.149317 standard
0.120203 standard
0.348741 standard
0.83208 standard
1.00001 standard
0.713512 standard
0.874415 standard
0.311058 standard
0.123367 standard
0.466085 standard
0.716334 standard
0.513362 standard
0.153129 standard
0.546214 standard
0.978095 standard
0.469879 standard
0.522829 standard
0.982709 standard
0.493396 standard
0.169952 standard
0.13413 standard
0.362897 standard
0.864483 standard
1.0002 standard
0.714668 standard
0.986239 standard
0.367436 standard
0.127781 standard
0.471152 standard
0.715388 standard
0.504227 standard
0.148346 standard
0.53702 standard
0.975907 standard
0.475107 standard
0.509634 standard
0.977703 standard
0.500686 standard
0.176486 standard
0.357853 standard
0.337839 standard
0.695686 standard
0.711902 standard
0.952628 standard
0.678809 standard
1.00004 standard
0.391566 standard
0.128037 standard
0.473209 standard
0.704548 standard
0.494311 standard
0.145238 standard
0.525326 standard
0.962076 standard
0.478076 standard
0.500551 standard
0.960944 standard
0.493429 standard
0.179059 standard
0.351676 standard
0.283918 standard
0.243608 standard
0.672299 standard
0.698903 standard
0.913191 standard
0.656377 standard
1.0003 standard
0.405756 standard
0.129573 standard
0.472452 standard
0.704548 standard
0.486716 standard
0.142056 standard
0.516818 standard
0.960857 standard
0.478034 standard
0.495972 standard
0.957982 standard
0.495345 standard
0.17984 standard
0.349146 standard
0.271088 standard
0.674142 standard
0.700667 standard
0.902351 standard
0.641702 standard
1.00085 standard
0.408222 standard
0.130452 standard
0.474686 standard
0.70095 standard
0.486467 standard
0.142409 standard
0.515909 standard
0.961372 standard
0.479167 standard
0.49534 standard
0.960752 standard
0.496532 standard
0.181139 standard
0.348178 standard
0.266727 standard
0.682284 standard
0.707088 standard
0.892625 standard
0.640063 standard
1.00095 standard
0.418492 standard
0.129771 standard
0.475003 standard
0.699238 standard
0.483796 standard
0.141104 standard
0.509713 standard
0.955519 standard
0.479236 standard
0.492873 standard
0.954903 standard
0.492882 standard
0.184061 standard
0.343574 standard
0.256074 standard
0.686335 standard
0.710154 standard
0.889686 standard
0.622718 standard
1.00096 standard
0.424705 standard
0.130191 standard
0.473692 standard
0.703175 standard
0.483742 standard
0.140232 standard
0.509921 standard
0.959485 standard
0.482284 standard
0.49477 standard
0.956947 standard
0.493831 standard
0.185621 standard
0.34639 standard
0.253556 standard
0.683072 standard
0.70346 standard
0.879876 standard
0.618973 standard
1.00093 standard
0.43178 standard
0.132461 standard
0.470756 standard
0.698218 standard
0.479799 standard
0.138724 standard
0.50487 standard
0.951773 standard
0.481218 standard
0.490696 standard
0.948816 standard
0.490018 standard
0.186661 standard
0.340117 standard
0.248617 standard
0.688448 standard
0.71553 standard
0.861432 standard
0.614413 standard
1.00004 standard
0.433881 standard
0.132114 standard
0.473599 standard
0.693724 standard
0.474826 standard
0.13611 standard
0.494698 standard
0.946748 standard
0.484276 standard
0.488518 standard
0.944781 standard
0.488523 standard
0.188045 standard
0.338958 standard
0.243272 standard
0.703943 standard
0.725772 standard
0.850306 standard
0.600563 standard
1.00142 standard
0.43881 standard
0.131728 standard
0.473513 standard
0.693519 standard
0.473598 standard
0.135991 standard
0.493253 standard
0.946622 standard
0.486568 standard
0.48819 standard
0.94326 standard
0.488193 standard
0.190639 standard
0.338709 standard
0.238431 standard
0.700631 standard
0.719799 standard
0.843101 standard
0.578602 standard
1.00095 standard
0.452423 standard
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