RapidMass: A Graphical Data Processing Application for Automated Species Authentication in High-Throughput Mass Spectrometry

High-throughput mass spectrometry (HT-MS) facilitates
rapid, large-scale
data acquisition, providing a fast and efficient solution for various
analytical challenges. However, the increasing volume of data generated
by MS requires automation and easy-to-use processing tools. Currently,
there is no freely available software that is compatible with most
instruments for species authentication or classification. Here, we
introduce RapidMass, a cutting-edge software platform designed to
automate the handling, evaluation, presentation, and management of
HT-MS data for species identification. Key features include a streamlined
workflow for processing spectra from various instruments (e.g., DI-MS,
ASAP-MS, DART-MS), three specialized algorithms for scoring unknown
samples, peak annotation review, visualization of MS1 and MS2 spectra,
and an expandable personal database for customized data management.
Performance validation conducted on nine data sets covering diverse
sample compositions, instrument types, suppliers, resolutions, and
MS acquisition modes, demonstrated RapidMass’s excellent performance,
with processing times of 12 to 20 s per sample and authentication
accuracies ranging from 97% to 100% for easily confused plants. With
its user-friendly interface, RapidMass empowers users to create and
manage personalized databases, presenting significant prospects for
broad applications across various fields.