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)

1,4-Benzoquinone

Simulation outputs:

InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00812
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
Note 1 Oscar Li

Sample description:

Compound Type Concentration
1,4-Benzoquinone Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 12
9 6.8 11.301 0 0
10 0 6.8 0 0
11 0 0 6.8 11.301
12 0 0 0 6.8

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
1.0 standard
3.1125e-05 standard
1.0 standard
1.4125e-05 standard
1.0 standard
8.125e-06 standard
1.0 standard
6.125e-06 standard
1.0 standard
5.125e-06 standard
1.0 standard
1.125e-06 standard
1.0 standard
1.125e-06 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
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