Updates to the Inverted Library Search Algorithm for Mixture Analysis

• NCJ Number: 306090
• Journal: Journal of the American Society for Mass Spectrometry Volume: 33 Issue: 7 Dated: 2022 Pages: 1260–1266
• Author(s): Arun S. Moorthy; Stephen S. Tennyson; Edward Sisco
• Date Published: June 2022
• Length: 7 pages
• Grant Number(s): DJO-NIJ-20-RO-0012
• Agencies: NIJ-Sponsored
• Publication Type: Research (Applied/Empirical)
• Award: Development of an Open Source Direct Analysis in Real Time Mass Spectrometry (DART-MS) Search Software and Library Building Tool for the Analysis of Complex Drug Mixtures

Annotation

This article reports on the features of and importance of the Inverted Library Search Algorithm for Mixture Analysis.

Abstract

Identifying mixture components is a well-known challenge in analytical chemistry. The Inverted Library Search Algorithm is a recently proposed method for identifying mixture components, using in-source collision induced dissociation (is-CID) mass spectra of a query mixture and a reference library of pure compound is-CID mass spectra (J. Am. Soc. Mass Spectrom. 2021, 32 (7), 1725−1734). This article presents several subtle but important advances to the algorithm, including updated compound matching strategies that improve result explainability and spectral filtering to better handle noisy mass spectra as is often observed with real-world samples such as seized drug evidence. (Published abstract provided)