DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data.
Anal Chem
; 94(16): 6130-6138, 2022 04 26.
Article
em En
| MEDLINE
| ID: mdl-35430813
ABSTRACT
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 data sets, and (iii) mitigate convolution artifacts in tandem mass spectra. We demonstrate DEIMoS with LC-IMS-MS/MS metabolomics data to illustrate the advantages of a multidimensional approach in each data processing step.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Espectrometria de Massas em Tandem
/
Metabolômica
Idioma:
En
Revista:
Anal Chem
Ano de publicação:
2022
Tipo de documento:
Article