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)

Pyrrole-2-carboxylic acid

Simulation outputs:

InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02427
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Note 1 10?11

Sample description:

Compound Type Concentration
Pyrrole-2-carboxylic acid Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

9 10 11
9 6.242 3.909 2.707
10 0 6.717 1.342
11 0 0 6.965

Spectra

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

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PPM Amplitude Peak Type
6.23683 0.659863 standard
6.24179 0.89781 standard
6.24256 0.897245 standard
6.24764 0.656179 standard
6.71287 0.814341 standard
6.71435 0.849257 standard
6.71917 0.861879 standard
6.96428 0.992342 standard
6.96637 1.00004 standard
6.15549 0.488526 standard
6.24765 0.850566 standard
6.31682 0.795752 standard
6.68602 1.0 standard
6.75691 0.69114 standard
6.78172 0.70402 standard
6.92317 0.955991 standard
6.95221 0.97774 standard
6.9799 0.954588 standard
6.18549 0.550039 standard
6.24621 0.887474 standard
6.29352 0.763461 standard
6.69502 0.968399 standard
6.74283 0.747495 standard
6.75814 0.746234 standard
6.93784 0.940204 standard
6.95594 1.0 standard
6.9755 0.984222 standard
6.20011 0.577114 standard
6.24546 0.892551 standard
6.2812 0.738999 standard
6.69989 0.941667 standard
6.73583 0.770474 standard
6.74734 0.762525 standard
6.94532 0.926334 standard
6.95793 1.0 standard
6.97312 0.987818 standard
6.20497 0.58583 standard
6.24503 0.893921 standard
6.2771 0.728876 standard
6.70163 0.930923 standard
6.73374 0.779549 standard
6.74372 0.76973 standard
6.95873 1.0 standard
6.9722 0.989269 standard
6.20885 0.593383 standard
6.24481 0.896097 standard
6.27368 0.722862 standard
6.70306 0.923443 standard
6.73194 0.786736 standard
6.7409 0.774877 standard
6.95923 1.0 standard
6.97158 0.988827 standard
6.22574 0.633234 standard
6.24367 0.89631 standard
6.25826 0.67835 standard
6.70968 0.885873 standard
6.72408 0.817132 standard
6.72847 0.795534 standard
6.96231 0.985347 standard
6.96856 1.00001 standard
6.23128 0.644536 standard
6.24327 0.897991 standard
6.25289 0.677532 standard
6.70925 0.84541 standard
6.71196 0.877184 standard
6.72159 0.840654 standard
6.72426 0.806988 standard
6.96327 1.0 standard
6.96744 0.99999 standard
6.234 0.646875 standard
6.24291 0.90428 standard
6.25027 0.67262 standard
6.711 0.836634 standard
6.7131 0.868807 standard
6.72036 0.84144 standard
6.72245 0.807838 standard
6.96371 0.994634 standard
6.96694 1.0 standard
6.23566 0.654565 standard
6.24172 0.893648 standard
6.24265 0.893648 standard
6.24871 0.654567 standard
6.71205 0.806778 standard
6.71392 0.843719 standard
6.7196 0.853739 standard
6.72121 0.82085 standard
6.96411 1.00017 standard
6.9665 1.00016 standard
6.23683 0.65986 standard
6.24179 0.897809 standard
6.24256 0.897244 standard
6.24764 0.656176 standard
6.71287 0.81434 standard
6.71435 0.849256 standard
6.71917 0.861878 standard
6.96428 0.992342 standard
6.96637 1.00004 standard
6.23761 0.661086 standard
6.24193 0.904893 standard
6.24254 0.904893 standard
6.24686 0.661086 standard
6.71336 0.811932 standard
6.7147 0.848068 standard
6.71883 0.862436 standard
6.96433 1.00017 standard
6.96618 1.00017 standard
6.23791 0.65762 standard
6.24187 0.894537 standard
6.24247 0.893853 standard
6.24657 0.653058 standard
6.71372 0.818867 standard
6.71478 0.85015 standard
6.7187 0.850152 standard
6.71977 0.81887 standard
6.96446 1.0 standard
6.96605 0.999999 standard
6.2382 0.659545 standard
6.24195 0.899176 standard
6.24252 0.899176 standard
6.24627 0.659546 standard
6.71386 0.821541 standard
6.7149 0.855296 standard
6.71848 0.855297 standard
6.71952 0.821545 standard
6.96455 1.00001 standard
6.96606 1.00001 standard
6.23858 0.652746 standard
6.24211 0.903937 standard
6.24243 0.904619 standard
6.24578 0.65822 standard
6.71424 0.8194 standard
6.71511 0.850952 standard
6.71837 0.850953 standard
6.71925 0.819402 standard
6.96464 1.00005 standard
6.96596 1.00005 standard
6.23878 0.650227 standard
6.24193 0.877811 standard
6.24254 0.877811 standard
6.24569 0.650227 standard
6.71422 0.795788 standard
6.71526 0.833923 standard
6.71827 0.852697 standard
6.96464 1.00013 standard
6.96583 0.989377 standard
6.23898 0.660895 standard
6.24195 0.898617 standard
6.24238 0.89774 standard
6.2455 0.65485 standard
6.71521 0.866868 standard
6.71813 0.845881 standard
6.71906 0.809849 standard
6.96459 1.00027 standard
6.96588 0.987026 standard
6.23975 0.658715 standard
6.24213 0.908139 standard
6.24234 0.908139 standard
6.24472 0.658716 standard
6.71555 0.865178 standard
6.71779 0.838243 standard
6.71855 0.800549 standard
6.96486 1.0 standard
6.96565 1.0 standard
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