Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Homogentisic-acid

Simulation outputs:

InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01043
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Note 1 broad

Sample description:

Compound Type Concentration
Homogentisic-acid Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17
13 6.694 8.62 2.201 0 0
14 0 6.797 0 0 0
15 0 0 6.706 0 0
16 0 0 0 3.471 -12.4
17 0 0 0 0 3.471

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
0.105824 standard
0.149427 standard
0.674633 standard
0.255049 standard
0.172161 standard
0.948025 standard
0.0405321 standard
1.0 standard
0.0322611 standard
1.0 standard
0.059154 standard
0.84662 standard
0.615182 standard
0.0380061 standard
0.0503933 standard
1.0 standard
0.075512 standard
0.761315 standard
0.462088 standard
0.0427941 standard
0.0668277 standard
1.0 standard
0.0829851 standard
0.73685 standard
0.422086 standard
0.045167 standard
0.0742411 standard
1.0 standard
0.089856 standard
0.719828 standard
0.393782 standard
0.0475951 standard
0.081276 standard
1.0 standard
0.0840501 standard
0.129931 standard
0.680483 standard
0.27086 standard
0.119583 standard
1.0 standard
0.0977284 standard
0.143834 standard
0.683815 standard
0.234541 standard
0.139099 standard
1.0 standard
0.105832 standard
0.149434 standard
0.674731 standard
0.254838 standard
0.172146 standard
1.0 standard
0.11188 standard
0.151989 standard
0.583033 standard
0.273959 standard
0.197812 standard
1.0 standard
0.115993 standard
0.153101 standard
0.443269 standard
0.279152 standard
0.21277 standard
1.0 standard
0.120481 standard
0.154421 standard
0.138521 standard
0.266554 standard
0.391451 standard
0.244209 standard
0.277835 standard
0.221121 standard
1.0 standard
0.120409 standard
0.153703 standard
0.13812 standard
0.246122 standard
0.374638 standard
0.248117 standard
0.278012 standard
0.224736 standard
1.0 standard
0.121928 standard
0.153966 standard
0.138715 standard
0.231544 standard
0.36524 standard
0.248529 standard
0.276563 standard
0.22642 standard
1.0 standard
0.125794 standard
0.155121 standard
0.139566 standard
0.212959 standard
0.354372 standard
0.257811 standard
0.273848 standard
0.231228 standard
1.0 standard
0.124532 standard
0.153729 standard
0.141999 standard
0.207543 standard
0.348689 standard
0.258408 standard
0.274387 standard
0.232338 standard
1.0 standard
0.125071 standard
0.153439 standard
0.142065 standard
0.202124 standard
0.344002 standard
0.259337 standard
0.273318 standard
0.233246 standard
1.0 standard
0.128605 standard
0.15477 standard
0.143058 standard
0.194213 standard
0.33791 standard
0.26246 standard
0.271418 standard
0.235526 standard
1.0 standard
0.131041 standard
0.154517 standard
0.141673 standard
0.182254 standard
0.328904 standard
0.26684 standard
0.269394 standard
0.238124 standard
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