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 opensource community project for chromatographic data analysis with the potential of further advancing its scope and capabilities.

Although there is an abundance of methods for the enantioselective synthesis of 2-isoxazolines and 2-isoxazolin-5-ones, relatively few of these approaches have been reported when these heterocycles bear fully substituted stereocenters. In this review, we will detail the methods that have been used to successfully accomplish these challenging asymmetric trans-formations and give insights into their importance, such as allowing access to unique three-dimensional chemical space. The limitations of the currently known reactions will be discussed, as well as highlighting the future developments needed to advance the research field.

Although there is an abundance of methods for the enantioselective synthesis of 2-isoxazolines and 2-isoxazolin-5-ones, relatively few of these approaches have been reported when these heterocycles bear fully substituted stereocenters. In this minireview, we will detail the methods that have been used to successfully accomplish these challenging asymmetric transformations and give insights into their importance, such as allowing access to unique three-dimensional chemical space. The limitations of the currently known reactions will be discussed, as well as highlighting the future developments needed to advance the research field.

The mono‐α‐arylation of 2‐tetrahydropyranyl O‐protection of hydroxyacetone is reported. When using a catalyst system comprised of [Pd(cinnamyl)Cl]2 and the JosiPhos ligands PhPF‐tBu or (4‐CF3Ph)PF‐tBu, such transformations are achieved with ortho‐substituted aryl bromides and triflates in the presence of potentially contending functionalities including chloro groups.

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 MOCCAs data analysis features; (ii) a reaction kinetics study on a Knoevenagel condensation reaction demonstrating MOCCAs 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.