{Reference Type}: Journal Article
{Title}: Data-science-guided calibration curve prediction of an MLCT-based ee determination assay for chiral amines.
{Author}: Howard JR;Shuluk JR;Bhakare A;Anslyn EV;
{Journal}: Chem
{Volume}: 10
{Issue}: 7
{Year}: 2024 Jul 11
暂无{DOI}: 10.1016/j.chempr.2024.05.009
{Abstract}: Circular dichroism (CD) based enantiomeric excess (ee) determination assays are optical alternatives to chromatographic ee determination in high-throughput screening (HTS) applications. However, the implementation of these assays requires calibration experiments using enantioenriched materials. We present a data-driven approach that circumvents the need for chiral resolution and calibration experiments for an octahedral Fe(II) complex (1) used for the ee determination of α-chiral primary amines. By computationally parameterizing the imine ligands formed in the assay conditions, a model of the circular dichroism (CD) response of the Fe(II) assembly was developed. Using this model, calibration curves were generated for four analytes and compared to experimentally generated curves. In a single-blind ee determination study, the ee values of unknown samples were determined within 9% mean absolute error, which rivals the error using experimentally generated calibration curves.