S Osipenko, A Zherebker, L Rumiantseva, O Kovaleva…
Journal of the American Society for Mass Spectrometry. 2022
Science Published: (Mar/2022)
DOI: https://doi.org/10.1021/jasms.1c00383
Abstract:
LC–MS is a key technique for the identification of small molecules in complex samples. Accurate mass, retention time, and fragmentation spectra from LC–MS experiments are compared to reference values for pure chemical standards. However, this information is often unavailable or insufficient, leading to an assignment to a list of candidates instead of a single hit; therefore, additional features are desired to filter candidates. One such promising feature is the number of specific …
