PythoMS: A Python Framework To Simplify and Assist in the Processing and Interpretation of Mass Spectrometric Data.
J Chem Inf Model
; 59(4): 1295-1300, 2019 04 22.
Article
em En
| MEDLINE
| ID: mdl-30932490
ABSTRACT
Mass spectrometric data are copious and generate a processing burden that is best dealt with programmatically. PythoMS is a collection of tools based on the Python programming language that assist researchers in creating figures and video output that is informative, clear, and visually compelling. The PythoMS framework introduces a library of classes and a variety of scripts that quickly perform time-consuming tasks making proprietary output readable; binning intensity vs time data to simulate longer scan times (and hence reduce noise); calculating theoretical isotope patterns and overlaying them in histogram form on experimental data (an approach that works even for overlapping signals); rendering videos that enable zooming into the baseline of intensity vs time plots (useful to make sense of data collected over a large dynamic range) or that depict the evolution of different species in a time-lapse format; calculating aggregates; and providing a quick first-pass at identifying fragments in MS/MS spectra. PythoMS is a living project that will continue to evolve as additional scripts are developed and deployed.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Espectrometria de Massas
/
Linguagens de Programação
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Análise de Dados
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Quimioinformática
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article