Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy.

ABSTRACT: The relative stereochemistry of organic molecules can be determined by comparing theoretical and experimental infrared (IR) spectra of all isomers and assessing the best match. For this purpose, we have recently developed the IR spectra alignment (IRSA) algorithm for automated optimal alignment. IRSA provides a set of quantitative metrics to identify the candidate structure that agrees best with the experimental spectrum. While the correct diastereomer could be determined for the tested sets of rigid and flexible molecules, two issues were identified with more complex compounds that triggered further development. First, strongly overlapping peaks in the IR spectrum are not treated adequately in the current IRSA implementation. Second, the alignment of multiple spectra from different source

SUBMITTER: Boselt L 

PROVIDER: S-EPMC9847344 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature