Emerging trends in the optimization of organic synthesis through high-throughput tools and machine learning

• Pablo Quijano Velasco,
• Kedar Hippalgaonkar and
• Balamurugan Ramalingam

Beilstein J. Org. Chem. 2025, 21, 10–38, doi:10.3762/bjoc.21.3

• chemical reactions. In the current review, we focus on the high-throughput data processing that complements the HTE platforms for rapid optimization of organic reactions. Although multivariate data analysis has frequently been adopted in analytical chemistry for rapid data processing, the availability of

Unexpected polymorphism during a catalyzed mechanochemical Knoevenagel condensation

• Sebastian Haferkamp,
• Andrea Paul,
• Adam A. L. Michalchuk and
• Franziska Emmerling

Beilstein J. Org. Chem. 2019, 15, 1141–1148, doi:10.3762/bjoc.15.110

• monitoring multi-phase reactions during ball milling. Keywords: ball milling; C–C coupling; in situ; mechanochemistry; multivariate data analysis; Introduction Mechanochemistry offers a wide array of applications. It is used widely for synthesis of inorganic, metal-organic, and organic molecules and

• diffraction data. Results of multivariate data analysis of Raman spectra for 30 Hz milling experiments. Principal component analysis (PCA) of Raman data, showing (a) scores, and (b) loadings for (black) PC1 and (blue) PC2. (a) PC1 scores show a decrease in spectral component of 1a in the first minutes – cf

• be observed. Catalyzed mechanochemical Knoevenagel condensation of fluorobenzaldehydes and malonodinitrile. The milling process is symbolized by the three balls, proposed by Hanusa et al. [20]. Supporting Information Supporting Information File 508: XRPD data and multivariate data analysis.