Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Anthranilic acid

Simulation outputs:

InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01526
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
Note 1 Oscar Li

Sample description:

Compound Type Concentration
anthranilic acid Solute saturated solutionmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14
11 6.813 7.344 7.931 1.322
12 0 7.286 1.438 8.23
13 0 0 7.69 0
14 0 0 0 6.851

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
0.449127 standard
0.478736 standard
0.887592 standard
0.467104 standard
0.507557 standard
0.936313 standard
0.878717 standard
1.0 standard
0.923159 standard
0.485975 standard
0.490614 standard
0.85752 standard
0.439358 standard
0.43471 standard
0.906243 standard
0.910175 standard
0.910183 standard
0.906236 standard
2.0125e-05 standard
0.132331 standard
0.150723 standard
0.295639 standard
0.486013 standard
0.468615 standard
0.902251 standard
1.0 standard
0.425146 standard
0.531819 standard
0.314906 standard
0.271629 standard
0.0879642 standard
0.135968 standard
0.16981 standard
0.640177 standard
0.144794 standard
0.402356 standard
0.23026 standard
9.125e-06 standard
0.157237 standard
0.182773 standard
0.402379 standard
0.674209 standard
0.959803 standard
1.00001 standard
0.365782 standard
0.420032 standard
0.324842 standard
0.330965 standard
0.0980295 standard
0.140657 standard
0.139539 standard
0.594637 standard
0.173731 standard
0.465176 standard
0.264627 standard
5.125e-06 standard
0.161164 standard
0.18904 standard
0.79322 standard
1.0 standard
0.312148 standard
0.34283 standard
0.310291 standard
0.345624 standard
0.14722 standard
0.147706 standard
0.528516 standard
0.33865 standard
0.439145 standard
0.27127 standard
4.125e-06 standard
0.160703 standard
0.188309 standard
0.835778 standard
1.00001 standard
0.292036 standard
0.317018 standard
0.357705 standard
0.148565 standard
0.149469 standard
0.495619 standard
0.332671 standard
0.418038 standard
3.125e-06 standard
0.164529 standard
0.192483 standard
0.869205 standard
1.00002 standard
0.284004 standard
0.305526 standard
0.380612 standard
0.233299 standard
0.153843 standard
0.15501 standard
0.474395 standard
0.343811 standard
0.403859 standard
1.125e-06 standard
0.328823 standard
0.372874 standard
0.823139 standard
0.863733 standard
0.685125 standard
0.423227 standard
0.607874 standard
1.0001 standard
0.725701 standard
0.438595 standard
0.449708 standard
0.707978 standard
0.324621 standard
0.319384 standard
0.775247 standard
0.759657 standard
0.719332 standard
0.711779 standard
1.125e-06 standard
0.303947 standard
0.336645 standard
0.661168 standard
1.00007 standard
0.995911 standard
0.790894 standard
0.660977 standard
0.371967 standard
0.376027 standard
0.62428 standard
0.301679 standard
0.297717 standard
0.678068 standard
0.680635 standard
0.643385 standard
0.638942 standard
0.411028 standard
0.448273 standard
0.867771 standard
0.489531 standard
0.598325 standard
0.943682 standard
0.838705 standard
1.00026 standard
0.879721 standard
0.481544 standard
0.486401 standard
0.824646 standard
0.412184 standard
0.407389 standard
0.889288 standard
0.894217 standard
0.859304 standard
0.854961 standard
0.437903 standard
0.471497 standard
0.873195 standard
0.469383 standard
0.523603 standard
0.927971 standard
0.856879 standard
1.00004 standard
0.905081 standard
0.485685 standard
0.490347 standard
0.844461 standard
0.429537 standard
0.424869 standard
0.895001 standard
0.898934 standard
0.899847 standard
0.895879 standard
0.449124 standard
0.478733 standard
0.887631 standard
0.467105 standard
0.507562 standard
0.936301 standard
0.878706 standard
1.0 standard
0.923155 standard
0.485976 standard
0.490615 standard
0.857555 standard
0.439351 standard
0.434701 standard
0.906228 standard
0.910162 standard
0.910169 standard
0.906222 standard
0.456647 standard
0.483839 standard
0.857841 standard
0.894701 standard
0.478186 standard
0.510053 standard
0.944176 standard
0.894245 standard
1.0001 standard
0.934003 standard
0.492379 standard
0.496862 standard
0.85764 standard
0.446082 standard
0.441347 standard
0.912914 standard
0.917021 standard
0.917025 standard
0.91291 standard
0.451972 standard
0.477978 standard
0.875922 standard
0.481119 standard
0.509003 standard
0.932286 standard
0.885809 standard
1.00004 standard
0.940888 standard
0.484562 standard
0.489119 standard
0.835549 standard
0.447767 standard
0.4432 standard
0.900834 standard
0.904995 standard
0.917512 standard
0.913602 standard
0.462956 standard
0.488238 standard
0.847144 standard
0.879303 standard
0.464587 standard
0.4908 standard
0.934836 standard
0.890505 standard
1.00015 standard
0.944921 standard
0.475612 standard
0.480184 standard
0.863027 standard
0.458424 standard
0.454008 standard
0.909242 standard
0.910808 standard
0.919792 standard
0.91591 standard
0.475157 standard
0.498844 standard
0.897924 standard
0.903796 standard
0.477355 standard
0.499853 standard
0.956694 standard
0.916827 standard
1.0011 standard
0.949158 standard
0.484695 standard
0.489276 standard
0.844799 standard
0.469808 standard
0.465246 standard
0.936036 standard
0.939961 standard
0.939968 standard
0.936036 standard
0.478776 standard
0.501441 standard
0.881473 standard
0.906078 standard
0.480852 standard
0.501662 standard
0.965674 standard
0.93959 standard
1.00136 standard
0.941299 standard
0.486358 standard
0.490805 standard
0.89604 standard
0.473986 standard
0.468822 standard
0.940582 standard
0.94451 standard
0.944427 standard
0.940495 standard
0.498606 standard
0.520761 standard
0.944594 standard
0.500955 standard
0.520613 standard
0.998049 standard
0.959604 standard
1.00259 standard
0.953832 standard
0.495337 standard
0.499921 standard
0.936869 standard
0.499924 standard
0.495339 standard
0.957981 standard
0.962926 standard
0.980547 standard
0.976508 standard
0.477649 standard
0.500084 standard
0.903445 standard
0.926545 standard
0.492551 standard
0.509489 standard
0.998241 standard
0.965157 standard
1.00232 standard
0.960187 standard
0.485166 standard
0.48971 standard
0.905825 standard
0.490569 standard
0.48545 standard
0.956562 standard
0.960532 standard
0.960538 standard
0.956567 standard
0.506098 standard
0.524746 standard
0.956676 standard
0.5091 standard
0.522767 standard
1.00019 standard
0.970633 standard
1.00456 standard
0.965647 standard
0.498954 standard
0.503726 standard
0.93668 standard
0.503727 standard
0.498954 standard
0.983656 standard
0.987879 standard
0.976753 standard
0.964577 standard
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