ac301544u_si_001.pdf (1.09 MB)
Automatic Analysis of Quantitative NMR Data of Pharmaceutical Compound Libraries
journal contribution
posted on 2012-08-07, 00:00 authored by Xuejun Liu, Michael
X. Kolpak, Jiejun Wu, Gregory C. LeoIn drug discovery, chemical library compounds are usually
dissolved
in DMSO at a certain concentration and then distributed to biologists
for target screening. Quantitative 1H NMR (qNMR) is the
preferred method for the determination of the actual concentrations
of compounds because the relative single proton peak areas of two
chemical species represent the relative molar concentrations of the
two compounds, that is, the compound of interest and a calibrant.
Thus, an analyte concentration can be determined using a calibration
compound at a known concentration. One particularly time-consuming
step in the qNMR analysis of compound libraries is the manual integration
of peaks. In this report is presented an automated method for performing
this task without prior knowledge of compound structures and by using
an external calibration spectrum. The script for automated integration
is fast and adaptable to large-scale data sets, eliminating the need
for manual integration in ∼80% of the cases.
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Keywords
data setsanalyte concentrationQuantitative 1 H NMRproton peak areasintegrationAutomatic Analysischemical library compoundscalibration compoundcompound structurescalibration spectrumtarget screeningQuantitative NMR DataLibrariesIn drug discoverychemical speciesqNMR analysismolar concentrationsDMSOcompound libraries
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