New algorithms demonstrate untargeted detection of chemically meaningful changing units and formula assignment for HRMS data of polymeric mixtures in the open-source constellation web application

New algorithms demonstrate untargeted detection of chemically meaningful changing units and formula assignment for HRMS data of polymeric mixtures in the open-source constellation web application

Abstract The field of high-resolution mass spectrometry (HRMS) and ancillary hyphenated techniques comprise a rapidly expanding and evolving area. As popularity of HRMS instruments grows, there is a concurrent need for tools and solutions to simplify and automate the processing of the large and comp...

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Bibliographic Details
Main Authors: Dane R. Letourneau, Dennis D. August, Dietrich A. Volmer
Format: Article
Language:English
Published: BMC 2023-01-01
Series:Journal of Cheminformatics
Subjects:
Mass spectrometry
High resolution
Untargeted analysis
Software tool
Mass defect
Polymers
Online Access:https://doi.org/10.1186/s13321-023-00680-5

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