Paired Neural Network for Matching Experimental and Predicted Infrared Spectra

Colby, Sean M.; Bade, Jessica L.; Jystad, Amy M.; Rice, Peter S.; Ibrahim, Yehia M.; Raugei, Simone; Harrilal, Christopher P.

doi:10.1021/acs.analchem.5c01607

Paired Neural Network for Matching Experimental and Predicted Infrared Spectra

Journal Article · Thu Sep 11 00:00:00 EDT 2025 · Analytical Chemistry

DOI:https://doi.org/10.1021/acs.analchem.5c01607· OSTI ID:3012083

Colby, Sean M. ^[1]; ^[1]; ^[1]; ^[1]; ^[1]; ^[1]; ^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Here, we present a novel machine learning (ML)-based scoring technique for determining the similarity between experimental and predicted infrared (IR) spectra for identification purposes. IR spectroscopy is a powerful technique used to identify the molecular structure and composition of a sample by measuring the unique vibrational frequency pattern of the molecule’s functional groups. Molecular identifications are often made by comparing experimental and reference spectra. However, the limited number of reference spectra available in spectral libraries can confound the identification process. Alternative identification procedures rely on in silico techniques to simulate spectra for a wide range of molecules. However, scoring spectral similarity between an experimental query and computationally predicted reference remains a significant challenge. Our proposed ML-based scoring technique overcomes these barriers by accurately and efficiently determining spectral similarity.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 3012083

Report Number(s):: PNNL-SA--209240

Journal Information:: Analytical Chemistry, Journal Name: Analytical Chemistry Journal Issue: 37 Vol. 97; ISSN 1520-6882; ISSN 0003-2700

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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