MSDMS: An Open-Source Web Application to Design and Manage Custom Tandem Mass Spectrometry Libraries.

Mass Spectrometry Data Management System (MSDMS) is a comprehensive software solution for managing small molecule mass spectrometry (MS or MS/MS) libraries in MassBank format. Starting from large public libraries, MSDMS enables the creation of one or more custom libraries without having to run reference compounds or manage unknowns. Custom libraries improve the quality and speed of identification by LC-MS/MS screening of exogenous and endogenous compounds in complex biological samples. With a container-based architecture and Docker Compose configuration, MSDMS can be deployed as a website or as a local software application. Its use is explained in a stepwise manner and illustrated with human urine sample screening.