Growing value of data standardization: Allotrope Foundation Connect Workshop Proceedings.

Recent Allotrope Foundation (AF) Connect Workshops (2021-2023) showcased some of the latest advancements in data standardization for analytical data in the pharmaceutical industry. These workshops demonstrated the adaption of two key technologies, the Allotrope Data Format (ADF) and the Allotrope Simple Model (ASM), which streamline instrument data representation and terminology to enhance interoperability across systems. Notably, ASM has facilitated broader adoption of the standard. The increasing significance of data-driven decision-making in the life sciences is underscored by the evolving landscape of open-source solutions and commercial implementations, as demonstrated by industry leaders adopting these standards. Here, we highlight selected examples that illustrate the collective efforts of the community in advancing data standards and data management in the life sciences.

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

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 validate MOCCA's data analysis features; (ii) a reaction kinetics study on a Knoevenagel condensation reaction demonstrating MOCCA's peak deconvolution feature; (iii) a closed-loop optimization study for the alkylation of 2-pyridone without human control during data analysis; (iv) a well plate screening of categorical reaction parameters for a novel palladium-catalyzed cyanation of aryl halides employing O-protected cyanohydrins. By publishing MOCCA as a Python package with this work, we envision an open-source community project for chromatographic data analysis with the potential of further advancing its scope and capabilities.