Liu, Xuejun Kolpak, Michael X. Wu, Jiejun Leo, Gregory C. Automatic Analysis of Quantitative NMR Data of Pharmaceutical Compound Libraries In drug discovery, chemical library compounds are usually dissolved in DMSO at a certain concentration and then distributed to biologists for target screening. Quantitative <sup>1</sup>H 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. data sets;analyte concentration;Quantitative 1 H NMR;proton peak areas;integration;Automatic Analysis;chemical library compounds;calibration compound;compound structures;calibration spectrum;target screening;Quantitative NMR Data;LibrariesIn drug discovery;chemical species;qNMR analysis;molar concentrations;DMSO;compound libraries 2012-08-07
    https://acs.figshare.com/articles/journal_contribution/Automatic_Analysis_of_Quantitative_NMR_Data_of_Pharmaceutical_Compound_Libraries/2498506
10.1021/ac301544u.s001