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)

2-4-Dichlorophenol

Simulation outputs:

InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01059
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
Note 1 None

Sample description:

Compound Type Concentration
2,4-dichlorophenol Solute Saturated1
benzene Solvent 100%
TMS Reference 10mM
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Spin System Matrix

10 11 12
10 6.655 8.9 2.155
11 0 6.417 0
12 0 0 6.928

Spectra

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PPM Amplitude Peak Type
6.40763 0.797259 standard
6.42538 0.922052 standard
6.64484 0.549284 standard
6.6488 0.553601 standard
6.66268 0.480772 standard
6.66664 0.475685 standard
6.92642 1.00038 standard
6.93049 1.00038 standard
-0.975952 1.1125e-05 standard
6.26374 0.19905 standard
6.48292 1.0 standard
6.5651 0.675361 standard
6.6073 0.715652 standard
6.83182 0.283537 standard
6.91089 0.806885 standard
6.94628 0.6414 standard
-0.908009 5.125e-06 standard
6.32196 0.315109 standard
6.46929 1.0 standard
6.58663 0.604859 standard
6.61688 0.650012 standard
6.73595 0.180257 standard
6.76509 0.257333 standard
6.91435 0.844692 standard
6.94404 0.714908 standard
-0.863573 3.125e-06 standard
6.34907 0.415312 standard
6.4599 1.0 standard
6.59994 0.593076 standard
6.62354 0.636725 standard
6.71124 0.237416 standard
6.73472 0.295749 standard
6.91717 0.891527 standard
6.94055 0.78024 standard
-0.971091 3.125e-06 standard
6.35764 0.455453 standard
6.45627 1.00002 standard
6.60495 0.589439 standard
6.62613 0.631283 standard
6.7038 0.261203 standard
6.72494 0.313387 standard
6.91826 0.908218 standard
6.93935 0.806804 standard
-0.807533 2.125e-06 standard
6.36442 0.491182 standard
6.4532 1.00002 standard
6.60909 0.58759 standard
6.6283 0.627676 standard
6.69805 0.282742 standard
6.71725 0.329944 standard
6.91912 0.923954 standard
6.93833 0.83005 standard
-0.894123 1.125e-06 standard
6.39251 0.683341 standard
6.43703 0.981139 standard
6.63022 0.572903 standard
6.64018 0.600564 standard
6.67463 0.401265 standard
6.6846 0.423557 standard
6.92355 1.00007 standard
6.93344 0.948079 standard
6.40109 0.739137 standard
6.43073 0.941424 standard
6.63821 0.552082 standard
6.64485 0.572962 standard
6.66784 0.437717 standard
6.67449 0.450553 standard
6.92512 1.0001 standard
6.93176 0.964907 standard
6.40515 0.772551 standard
6.42746 0.926051 standard
6.6423 0.551364 standard
6.64728 0.555309 standard
6.6645 0.456968 standard
6.6696 0.465247 standard
6.92596 1.00002 standard
6.93094 0.986458 standard
6.40763 0.797337 standard
6.42538 0.922101 standard
6.64484 0.549265 standard
6.6488 0.55358 standard
6.66268 0.480774 standard
6.66664 0.475689 standard
6.92642 1.00038 standard
6.93049 1.00038 standard
6.40922 0.803622 standard
6.42399 0.907146 standard
6.6466 0.539743 standard
6.64992 0.54436 standard
6.66136 0.484055 standard
6.66469 0.47878 standard
6.9268 1.0002 standard
6.93011 1.0002 standard
6.41031 0.811808 standard
6.423 0.900685 standard
6.64777 0.535089 standard
6.65063 0.539718 standard
6.66055 0.487981 standard
6.66342 0.482802 standard
6.92698 1.00002 standard
6.92984 1.00002 standard
6.4107 0.81515 standard
6.4226 0.898175 standard
6.64826 0.533366 standard
6.65094 0.538114 standard
6.66015 0.489833 standard
6.66283 0.484562 standard
6.92707 1.0 standard
6.92974 0.999999 standard
6.4111 0.816137 standard
6.42231 0.893849 standard
6.64875 0.531891 standard
6.65124 0.53669 standard
6.65985 0.491426 standard
6.66234 0.486138 standard
6.92716 1.00001 standard
6.92965 1.00001 standard
6.4118 0.820649 standard
6.42171 0.889743 standard
6.64942 0.523749 standard
6.65175 0.528898 standard
6.65934 0.494083 standard
6.66156 0.488736 standard
6.92735 1.00012 standard
6.92956 1.00011 standard
6.41209 0.825322 standard
6.42141 0.890985 standard
6.64983 0.534816 standard
6.65184 0.53948 standard
6.65914 0.495124 standard
6.66127 0.489787 standard
6.92734 1.00028 standard
6.92947 1.00028 standard
6.41229 0.828475 standard
6.42122 0.890999 standard
6.65002 0.527467 standard
6.65205 0.532472 standard
6.65893 0.496233 standard
6.66097 0.49083 standard
6.92744 1.00049 standard
6.92947 1.00049 standard
6.41269 0.831663 standard
6.42082 0.88854 standard
6.6505 0.525976 standard
6.65236 0.530986 standard
6.65863 0.498019 standard
6.66048 0.492649 standard
6.92753 1.00091 standard
6.92938 1.00091 standard
6.41338 0.838371 standard
6.42022 0.886627 standard
6.65129 0.524167 standard
6.65286 0.529374 standard
6.65812 0.501451 standard
6.6597 0.495931 standard
6.92762 1.00222 standard
6.92919 1.00222 standard
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