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)

(3,5-Dichlorophenyl)methanol

Simulation outputs:

InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.19570
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
Note 1 14,15 missing (saturated?) 4.6?

Sample description:

Compound Type Concentration
(3,5-Dichlorophenyl)methanol 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

11 12 13 14 15
11 7.436 2.512 0.351 0 0
12 0 7.349 1.5 0 0
13 0 0 7.349 0 0
14 0 0 0 4.292 11.11
15 0 0 0 0 4.294

Spectra

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

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PPM Amplitude Peak Type
1.00087 standard
0.64017 standard
0.654765 standard
0.244819 standard
0.267619 standard
1.0 standard
0.875077 standard
1.0 standard
0.771421 standard
0.386809 standard
1.0 standard
0.731911 standard
0.328988 standard
1.0 standard
0.720003 standard
0.313883 standard
0.277804 standard
1.00002 standard
0.711433 standard
0.303127 standard
0.275199 standard
1.0001 standard
0.672764 standard
0.262249 standard
0.268124 standard
1.00022 standard
0.660777 standard
0.250582 standard
0.265692 standard
1.00039 standard
0.629701 standard
0.656798 standard
0.246947 standard
0.265505 standard
1.00061 standard
0.635785 standard
0.655015 standard
0.245661 standard
0.266675 standard
1.00087 standard
0.640176 standard
0.65477 standard
0.244821 standard
0.267621 standard
1.00119 standard
0.636674 standard
0.649031 standard
0.242569 standard
0.268389 standard
1.00136 standard
0.646126 standard
0.656226 standard
0.244432 standard
0.269202 standard
1.00154 standard
0.645542 standard
0.656085 standard
0.241815 standard
0.268192 standard
0.234036 standard
1.00194 standard
0.646561 standard
0.653847 standard
0.242887 standard
0.269181 standard
0.236413 standard
1.00215 standard
0.646526 standard
0.647068 standard
0.238193 standard
0.267104 standard
0.237423 standard
1.00238 standard
0.645253 standard
0.65747 standard
0.239353 standard
0.269186 standard
0.0151466 standard
1.00335 standard
0.0151466 standard
0.679243 standard
0.680943 standard
0.246833 standard
0.275384 standard
0.244351 standard
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