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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Detalles Bibliográficos
Autores principales: Yang, Fan, van Herwerden, Denice, Preud’homme, Hugues, Samanipour, Saer
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572128/
https://www.ncbi.nlm.nih.gov/pubmed/36234961
http://dx.doi.org/10.3390/molecules27196424

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572128/
https://www.ncbi.nlm.nih.gov/pubmed/36234961
http://dx.doi.org/10.3390/molecules27196424

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