%0 Journal Article
%T Data-science-guided calibration curve prediction of an MLCT-based ee determination assay for chiral amines.
%A Howard JR
%A Shuluk JR
%A Bhakare A
%A Anslyn EV
%J Chem
%V 10
%N 7
%D 2024 Jul 11
%M 39006239
暂无%R 10.1016/j.chempr.2024.05.009
%X 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.