Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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4-(Methylsulfonyl)benzonitrile

Simulation outputs:

InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01173
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
Note 1 16,17?18,19

Sample description:

Compound Type Concentration
4-(Methylsulfonyl)benzonitrile 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

13 14 15 16 17 18 19
13 3.311 -14.0 -14.0 0 0 0 0
14 0 3.311 -14.0 0 0 0 0
15 0 0 3.311 0 0 0 0
16 0 0 0 8.136 1.5 7.831 0
17 0 0 0 0 8.136 0 7.831
18 0 0 0 0 0 8.064 1.5
19 0 0 0 0 0 0 8.064

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
0.241834 standard
0.339752 standard
0.340799 standard
0.24265 standard
0.800878 standard
1.0 standard
0.936748 standard
0.0521051 standard
1.0 standard
0.0521261 standard
1.0 standard
0.072738 standard
0.797144 standard
0.797517 standard
0.072793 standard
1.0 standard
0.0812165 standard
0.697423 standard
0.69687 standard
0.0812816 standard
1.0 standard
0.0898363 standard
0.630823 standard
0.631606 standard
0.0898004 standard
1.0 standard
0.159061 standard
0.437074 standard
0.437074 standard
0.159061 standard
1.0 standard
0.196678 standard
0.387915 standard
0.388295 standard
0.196268 standard
1.0 standard
0.218557 standard
0.363633 standard
0.363609 standard
0.218274 standard
1.0 standard
0.232751 standard
0.348862 standard
0.349714 standard
0.232416 standard
1.0 standard
0.241834 standard
0.339754 standard
0.340801 standard
0.24265 standard
1.0 standard
0.248333 standard
0.332845 standard
0.334239 standard
0.249131 standard
1.0 standard
0.25092 standard
0.330063 standard
0.331527 standard
0.252246 standard
1.0 standard
0.253137 standard
0.326929 standard
0.329433 standard
0.253943 standard
1.0 standard
0.25757 standard
0.323638 standard
0.324284 standard
0.257124 standard
1.0 standard
0.259513 standard
0.322698 standard
0.32324 standard
0.259818 standard
1.0 standard
0.259939 standard
0.321738 standard
0.31989 standard
0.261593 standard
1.0 standard
0.267096 standard
0.312918 standard
0.316408 standard
0.269461 standard
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