Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2,4-Dimethyl-1,3-thiazole-5-carboxylic acid

Simulation outputs:

InChI=1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01882
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
Note 1 None

Sample description:

Compound Type Concentration
2,4-Dimethyl-1,3-thiazole-5-carboxylic acid Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

11 12 13 14 15 16
11 2.523 -14.0 -14.0 0 0 0
12 0 2.523 -14.0 0 0 0
13 0 0 2.523 0 0 0
14 0 0 0 2.602 -14.0 -14.0
15 0 0 0 0 2.602 -14.0
16 0 0 0 0 0 2.602

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
0.997508 standard
1.0 standard
0.999865 standard
1.00001 standard
0.99778 standard
0.999409 standard
1.00001 standard
1.00001 standard
0.999425 standard
0.999751 standard
1.0 standard
1.0 standard
0.99882 standard
1.0 standard
0.999707 standard
1.0 standard
0.998064 standard
1.0 standard
0.998001 standard
1.0 standard
0.998153 standard
1.0 standard
0.999079 standard
1.0 standard
0.99829 standard
1.0 standard
0.998541 standard
0.998398 standard
1.0 standard
1.0 standard
0.999304 standard
0.99887 standard
1.0 standard
1.0 standard
0.998822 standard
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