Collision Cross Section Prediction with Molecular Fingerprint Using Machine Learning

High-resolution mass spectrometry is a promising technique in non-target screening (NTS) to monitor contaminants of emerging concern in complex samples. Current chemical identification strategies in NTS experiments typically depend on spectral libraries, chemical databases, and in silico fragmentati...

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Prif Awduron:	Fan Yang, Denice van Herwerden, Hugues Preud’homme, Saer Samanipour
Fformat:	Artigo
Iaith:	Inglês
Cyhoeddwyd:	MDPI AG 2022-09-01
Cyfres:	Molecules
Pynciau:	collision cross section ion mobility spectrometry non-target screening machine learning
Mynediad Ar-lein:	https://www.mdpi.com/1420-3049/27/19/6424
Tagiau:	Ychwanegu Tag Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!