2021/12/07 by Sean Colby, Colby, Sean M., Christine Chang +20
Biochemistry, Genetics and Molecular Biology · Chemistry · Environmental Science · #Biomolecules (q-bio.BM) #FOS: Biological sciences #Isotope Analysis in Ecology #Mass Spectrometry Techniques and Applications #Metabolomics and Mass Spectrometry Studies #Quantitative Methods (q-bio.QM)
paper · pdf · doi:10.48550/arxiv.2112.03466
openalex publication_date 2021/12/07 · openalex created_date 2021/12/31 · openalex updated_date 2026/07/28
We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface (API) and command-line tool for high-dimensional mass spectrometry data analysis workflows that offers ease of development and access to efficient algorithmic implementations. Functionality includes feature detection, feature alignment, collision cross section (CCS) calibration, isotope detection, and MS/MS spectral deconvolution, with the output comprising detected features aligned across study samples and characterized by mass, CCS, tandem mass spectra, and isotopic signature. Notably, DEIMoS operates on N-dimensional data, largely agnostic to acquisition instrumentation; algorithm implementations simultaneously utilize all dimensions to (i) offer greater separation between features, thus improving detection sensitivity, (ii) increase alignment/feature matching confidence among datasets, and (iii) mitigate convolution artifacts in tandem mass spectra. We demonstrate DEIMoS with LC-IMS-MS/MS data to illustrate the advantages of a multidimensional approach in each data processing step.