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)

2-6-Dichlorophenol

Simulation outputs:

InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01679
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Note 1 benzene 7.1572

Sample description:

Compound Type Concentration
2,6-dichlorophenol Solute Saturated1
benzene Solvent 100%
TMS Reference 10mM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12
10 6.116 7.865 7.865
11 0 6.753 0
12 0 0 6.753

Spectra

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

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PPM Amplitude Peak Type
0.237864 standard
0.484296 standard
0.261576 standard
1.0 standard
0.953271 standard
6.125e-06 standard
0.122766 standard
0.205615 standard
0.250636 standard
0.37617 standard
1.0 standard
0.424851 standard
0.383654 standard
3.125e-06 standard
0.154544 standard
0.271961 standard
0.289755 standard
0.333837 standard
1.0 standard
0.577059 standard
2.125e-06 standard
0.173497 standard
0.331233 standard
0.311289 standard
1.0 standard
0.689366 standard
1.125e-06 standard
0.180396 standard
0.35088 standard
0.303789 standard
1.0 standard
0.728621 standard
1.125e-06 standard
0.185895 standard
0.368789 standard
0.297503 standard
1.00002 standard
0.757666 standard
0.215923 standard
0.447768 standard
0.273657 standard
1.00006 standard
0.883353 standard
0.227641 standard
0.47 standard
0.266658 standard
1.00016 standard
0.921314 standard
0.234075 standard
0.479984 standard
0.263573 standard
1.00031 standard
0.942236 standard
0.237872 standard
0.484347 standard
0.261673 standard
1.0 standard
0.953285 standard
0.240562 standard
0.486907 standard
0.260382 standard
1.00075 standard
0.95912 standard
0.253437 standard
0.494558 standard
0.253436 standard
1.00102 standard
0.984043 standard
0.253545 standard
0.494536 standard
0.253544 standard
1.00118 standard
0.985324 standard
0.253058 standard
0.493166 standard
0.253058 standard
1.0 standard
0.985157 standard
0.255801 standard
0.500892 standard
0.255978 standard
1.00173 standard
1.00173 standard
0.254922 standard
0.498914 standard
0.254922 standard
0.997782 standard
1.0 standard
0.2549 standard
0.498789 standard
0.254899 standard
0.997538 standard
1.0 standard
0.254867 standard
0.49852 standard
0.254867 standard
1.0 standard
0.997007 standard
0.255048 standard
0.497909 standard
0.254794 standard
1.0 standard
1.0 standard
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