compound-identification
There are 2 repositories under compound-identification topic.
scannotation/Scannotation_software
Scannotation is an automated and user-friendly suspect screening tool for the rapid pre-annotation of LC-HRMS datasets. This software combines several MS1 chemical predictors: m/z, retention times, isotopic patterns and neutral loss patterns, to score the proximity between features and suspects, thus efficiently prioritizing compounds of interest.
RicardoMBorges/MFQL-for-Dereplication-of-Natural-Products-Using-LipidPlorer
MFQL files for Natural Products Dereplication