Automated LC-MS analysis and data extraction for high-throughput chemistry

Mason, Joseph and Wilders, Harry and Fallon, David J. and Thomas, Ross P. and Bush, Jacob T. and Tomkinson, Nicholas C. O. and Rianjongdee, Francesco (2023) Automated LC-MS analysis and data extraction for high-throughput chemistry. Digital Discovery, 2 (6). pp. 1894-1899. ISSN 2635-098X (

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High-throughput experimentation for chemistry and chemical biology has emerged as a highly impactful technology, particularly when applied to Direct-to-Biology. Analysis of the rich datasets which come from this mode of experimentation continues to be the rate-limiting step to reaction optimisation and the submission of compounds for biological assay. We present PyParse, an automated, accurate and accessible program for data extraction from high-throughput chemistry and provide real-life examples of situations in which PyParse can provide dramatic improvements in the speed and accuracy of analysing plate data. This software package has been made available through GitHub repository under an open-source Apache 2.0 licence, to facilitate the widespread adoption of high-throughput chemistry and enable the creation of standardised chemistry datasets for reaction prediction.