Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening.

ABSTRACT: Automation and digitalization solutions in the field of small molecule synthesis face new challenges for chemical reaction analysis, especially in the field of high-performance liquid chromatography (HPLC). Chromatographic data remains locked in vendors' hardware and software components, limiting their potential in automated workflows and data science applications. In this work, we present an open-source Python project called MOCCA for the analysis of HPLC-DAD (photodiode array detector) raw data. MOCCA provides a comprehensive set of data analysis features, including an automated peak deconvolution routine of known signals, even if overlapped with signals of unexpected impurities or side products. We highlight the broad applicability of MOCCA in four studies: (i) a simulation study to val

SUBMITTER: Haas CP 

PROVIDER: S-EPMC9951288 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature