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

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. IRS...

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Detalles Bibliográficos
Autores principales: Böselt, Lennard, Aerts, Roy, Herrebout, Wouter, Riniker, Sereina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9847344/
https://www.ncbi.nlm.nih.gov/pubmed/36546852
http://dx.doi.org/10.1039/d2cp04907d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9847344/
https://www.ncbi.nlm.nih.gov/pubmed/36546852
http://dx.doi.org/10.1039/d2cp04907d

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