Automated Open-Access Liquid Chromatography High Resolution Mass Spectrometry to Support Drug Discovery Projects

Publication date: Available online 5 October 2019Source: Journal of Pharmaceutical and Biomedical AnalysisAuthor(s): Alberto Fontana, Laura Iturrino, David Corens, Antonio L. CregoAbstractThe need of a continuous productivity increases in medicinal chemistry laboratories of the pharmaceutical industry motivated the development, over the years, of new software solutions to enable Open-Access in many analytical techniques such as NMR or LC, among others, to characterize and assess the purity of new molecules. These approaches have been widely spread in LC with low resolution MS systems, but similar automated platforms have been rather less explored with high resolution MS. In this work, an improved Automated Open-Access methodology on an UHPLC with DAD coupled to ESI and quadrupole time-of-flight MS system is described. Detailed reports from standard UHPLC-MS runs containing chromatograms and different spectra (MS with different fragmentation) are automatically sent to the chemists. High resolution MS data is typically achieved within ± 1 m Da mass accuracy regardless of sample concentration. Upon training, chemists log-in samples into the system by selecting appropriate methods, being able to interpret the results by themselves in 95 % of the cases. The instrument is working unattended, except for a limited number of samples (5 %) which require more complex experiments. To the best of our knowledge, this is the first time a completely automated Open-Access LC-HRMS approac...
Source: Journal of Pharmaceutical and Biomedical Analysis - Category: Drugs & Pharmacology Source Type: research