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)

L-(+) Lactic acid

Simulation outputs:

InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.00800
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Lactic Acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

7 8 9 10
7 1.316 -12.4 0 7.028
8 0 1.316 0 7.028
9 0 0 1.316 7.028
10 0 0 0 4.099

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
1.0 standard
0.0850073 standard
0.250175 standard
0.250172 standard
0.0849963 standard
0.864631 standard
1.0 standard
0.101497 standard
0.215827 standard
0.19357 standard
0.0701843 standard
0.915358 standard
1.00002 standard
0.0948443 standard
0.229064 standard
0.214512 standard
0.0741404 standard
0.938119 standard
1.00003 standard
0.0918713 standard
0.237002 standard
0.225579 standard
0.0763654 standard
0.949871 standard
1.00001 standard
0.0911923 standard
0.238659 standard
0.231601 standard
0.0773944 standard
0.955574 standard
1.0 standard
0.0905603 standard
0.240688 standard
0.234921 standard
0.0781254 standard
0.993809 standard
1.0 standard
0.0849333 standard
0.24454 standard
0.250604 standard
0.0849634 standard
0.999999 standard
1.0 standard
0.0851253 standard
0.249804 standard
0.249804 standard
0.0851263 standard
1.00025 standard
1.00025 standard
0.0851043 standard
0.250756 standard
0.250022 standard
0.0851043 standard
1.0 standard
0.998698 standard
0.0850274 standard
0.250348 standard
0.250345 standard
0.0850173 standard
1.0 standard
1.0 standard
0.0850073 standard
0.250176 standard
0.250173 standard
0.0849963 standard
0.997442 standard
1.0 standard
0.0849933 standard
0.250754 standard
0.250764 standard
0.0850324 standard
1.0 standard
1.0 standard
0.0850314 standard
0.250729 standard
0.249845 standard
0.0850033 standard
1.0 standard
0.996656 standard
0.0849943 standard
0.250727 standard
0.249732 standard
0.0850083 standard
1.0 standard
0.995763 standard
0.0849973 standard
0.250729 standard
0.249464 standard
0.0850143 standard
1.0 standard
0.995277 standard
0.0849903 standard
0.250725 standard
0.249314 standard
0.0850084 standard
1.0 standard
0.99476 standard
0.0850053 standard
0.250722 standard
0.250736 standard
0.0850624 standard
1.0 standard
1.0 standard
0.0850344 standard
0.250724 standard
0.248807 standard
0.0849944 standard
1.0 standard
1.0 standard
0.0849733 standard
0.250724 standard
0.250724 standard
0.0849733 standard
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