Deep learning under mass-to-charge ratio pre-retrieval to realize electron ionization mass spectrometry library retrieval.
Journal:
Rapid communications in mass spectrometry : RCM
Published Date:
Dec 30, 2022
Abstract
RATIONALE: Gas chromatography-mass spectrometry (GC-MS) is an analytical technique widely used in materials science, biomedicine, and other fields. The target compound in the experiment is identified by searching for its mass spectrum in a large mass spectrum database using some algorithms. This work introduces the use of deep learning ranking for the identification of small molecules using low-resolution electron ionization MS. Because different spectra are often very similar, the algorithm produces wrong search results, and the search accuracy needs improvement. Due to the library's large amount of data, the algorithm sometimes requires a large amount of calculation and is very time consuming.