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)

2-(Styrylthio)acetic acid

Simulation outputs:

InChI=1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+ Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02321
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+
Note 1 19?20

Sample description:

Compound Type Concentration
2-(Styrylthio)acetic 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

14 15 16 17 18 19 20 21 22
14 7.315 7.748 7.748 0 0 0 0 0 0
15 0 7.45 1.5 7.748 0 0 0 0 0
16 0 0 7.45 0 7.748 0 0 0 0
17 0 0 0 7.534 1.5 0 0 0 0
18 0 0 0 0 7.534 0 0 0 0
19 0 0 0 0 0 6.397 11.16 0 0
20 0 0 0 0 0 0 6.574 0 0
21 0 0 0 0 0 0 0 3.483 -14.0
22 0 0 0 0 0 0 0 0 3.483

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
0.226067 standard
0.277998 standard
0.278019 standard
0.226094 standard
0.107329 standard
0.23355 standard
0.154402 standard
0.207523 standard
0.416641 standard
0.22672 standard
0.485885 standard
0.363764 standard
0.868652 standard
0.0400521 standard
0.481863 standard
0.482005 standard
0.0423561 standard
1.0 standard
1.0 standard
0.074585 standard
0.455615 standard
0.455724 standard
0.075355 standard
0.0176431 standard
0.248569 standard
0.312382 standard
0.710822 standard
0.715186 standard
1.0 standard
0.0999666 standard
0.414775 standard
0.414851 standard
0.100312 standard
0.0223401 standard
0.0347541 standard
0.095106 standard
0.0947561 standard
0.280726 standard
0.513539 standard
0.665104 standard
0.121957 standard
1.0 standard
0.110926 standard
0.40068 standard
0.400744 standard
0.111179 standard
0.0259281 standard
0.037598 standard
0.0990761 standard
0.301585 standard
0.462524 standard
0.293409 standard
0.675075 standard
0.123721 standard
1.0 standard
0.120743 standard
0.388914 standard
0.38897 standard
0.120941 standard
0.036409 standard
0.10532 standard
0.111408 standard
0.192218 standard
0.274082 standard
0.424379 standard
0.690819 standard
0.129082 standard
1.0 standard
0.177675 standard
0.327332 standard
0.327355 standard
0.17772 standard
0.0700813 standard
0.163463 standard
0.180728 standard
0.195025 standard
0.37322 standard
0.248273 standard
0.574464 standard
0.233248 standard
1.0 standard
0.201078 standard
0.303334 standard
0.303343 standard
0.201092 standard
0.0872775 standard
0.195504 standard
0.175299 standard
0.197732 standard
0.391413 standard
0.235243 standard
0.53502 standard
0.296278 standard
1.0 standard
0.213421 standard
0.290805 standard
0.29081 standard
0.213428 standard
0.0967724 standard
0.213773 standard
0.165579 standard
0.202948 standard
0.407666 standard
0.231687 standard
0.511939 standard
0.329307 standard
1.0 standard
0.220981 standard
0.283151 standard
0.283155 standard
0.220986 standard
0.103007 standard
0.225806 standard
0.159068 standard
0.205259 standard
0.414985 standard
0.22926 standard
0.496905 standard
0.350464 standard
1.0 standard
0.226067 standard
0.277998 standard
0.27802 standard
0.226093 standard
0.107329 standard
0.233551 standard
0.154402 standard
0.207524 standard
0.416642 standard
0.226721 standard
0.485887 standard
0.363765 standard
1.0 standard
0.229735 standard
0.27431 standard
0.274311 standard
0.229737 standard
0.110193 standard
0.237569 standard
0.150595 standard
0.210092 standard
0.419006 standard
0.226434 standard
0.478178 standard
0.371665 standard
1.0 standard
0.231213 standard
0.272836 standard
0.272837 standard
0.231215 standard
0.111513 standard
0.240401 standard
0.149331 standard
0.211599 standard
0.422979 standard
0.22691 standard
0.475188 standard
0.377116 standard
1.0 standard
0.232521 standard
0.271555 standard
0.271531 standard
0.232492 standard
0.112559 standard
0.242357 standard
0.148038 standard
0.209794 standard
0.422368 standard
0.225838 standard
0.472333 standard
0.379064 standard
1.0 standard
0.234654 standard
0.269375 standard
0.269376 standard
0.234655 standard
0.114292 standard
0.244576 standard
0.145886 standard
0.213005 standard
0.423973 standard
0.224844 standard
0.467 standard
0.384467 standard
1.0 standard
0.235576 standard
0.268476 standard
0.268446 standard
0.235542 standard
0.115224 standard
0.245144 standard
0.145192 standard
0.213541 standard
0.422724 standard
0.22512 standard
0.464316 standard
0.387679 standard
1.0 standard
0.236397 standard
0.267658 standard
0.267626 standard
0.236361 standard
0.115712 standard
0.245979 standard
0.144402 standard
0.211861 standard
0.422762 standard
0.225051 standard
0.464474 standard
0.390684 standard
1.0 standard
0.239947 standard
0.264017 standard
0.264017 standard
0.239948 standard
0.118908 standard
0.249429 standard
0.140917 standard
0.213118 standard
0.424461 standard
0.222857 standard
0.45566 standard
0.398801 standard
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