Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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N1-(4-methyl-1,3-thiazol-2-yl)acetamide

Simulation outputs:

InChI=1S/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02304
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)
Note 1 11,12,13?14,15,16

Sample description:

Compound Type Concentration
N1-(4-methyl-1,3-thiazol-2-yl)acetamide 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 16 17
11 2.289 -14.0 -14.0 0 0 0 0
12 0 2.289 -14.0 0 0 0 0
13 0 0 2.289 0 0 0 0
14 0 0 0 2.249 -14.0 -14.0 0
15 0 0 0 0 2.249 -14.0 0
16 0 0 0 0 0 2.249 0
17 0 0 0 0 0 0 6.743

Spectra

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

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PPM Amplitude Peak Type
0.999635 standard
1.0 standard
0.331583 standard
0.999904 standard
1.0 standard
0.25395 standard
0.999608 standard
1.0 standard
0.288157 standard
1.00001 standard
0.999998 standard
0.303822 standard
0.998199 standard
1.0 standard
0.310113 standard
0.998235 standard
1.00002 standard
0.313204 standard
1.0 standard
0.999629 standard
0.327146 standard
0.999362 standard
1.0 standard
0.328752 standard
1.0 standard
0.999969 standard
0.331105 standard
0.999771 standard
1.0 standard
0.331487 standard
0.999804 standard
1.0 standard
0.331348 standard
1.0 standard
0.9994 standard
0.331862 standard
0.99786 standard
1.0 standard
0.330791 standard
0.99899 standard
1.0 standard
0.332162 standard
0.999296 standard
1.0 standard
0.331644 standard
0.998871 standard
1.0 standard
0.331783 standard
1.0 standard
0.999495 standard
0.33216 standard
0.998983 standard
1.0 standard
0.331849 standard
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