scholarly journals spectrum_utils: A Python package for mass spectrometry data processing and visualization

2019 ◽  
Author(s):  
Wout Bittremieux

AbstractGiven the wide diversity in applications of biological mass spectrometry, custom data analyses are often needed to fully interpret the results of an experiment. Such bioinformatics scripts necessarily include similar basic functionality to read mass spectral data from standard file formats, process it, and visualize it. Rather than having to reimplement this functionality, to facilitate this task, spectrum_utils is a Python package for mass spectrometry data processing and visualization. Its high-level functionality enables developers to quickly prototype ideas for computational mass spectrometry projects in only a few lines of code. Notably, the data processing functionality is highly optimized for computational efficiency to be able to deal with the large volumes of data that are generated during mass spectrometry experiments. The visualization functionality makes it possible to easily produce publication-quality figures as well as interactive spectrum plots for inclusion on web pages. spectrum_utils is available for Python 3.6+, includes extensive online documentation and examples, and can be easily installed using conda. It is freely available as open source under the Apache 2.0 license at https://github.com/bittremieux/spectrum_utils.

2002 ◽  
Vol 16 (2) ◽  
pp. 81-87
Author(s):  
Martin Sonderegger ◽  
Kristin Staniszewski ◽  
Andrew Meyers ◽  
Gary Siuzdak

We have developed a web‒based software system,JULIAN, that simplifies the process of relaying mass spectral information for chemists, protein chemists, biochemists and all others performing mass spectrometry experiments through a centralized mass spectrometry laboratory.JULIANallows for relative ease in submitting compound information as well as instant access to analysis results from any networked computer equipped with a web browser. Compound information is centralized in a Microsoft Access database and results are available in Adobe's portable document format (PDF) from an NT4 server. This gives researchers the ability to easily obtain data and allows the analysts in the mass spectrometry lab to browse analysis results when assisting researchers with their inquiries. Due to this web‒based designJULIANis independent of the mass spectrometers' hardware and operating system. Approximately seven hundred on‒site and off‒site users have utilizedJULIANtransmitting over 40,000 analyses. The conversion from paper to electronic mass spectrometry data processing has enabled our Center to receive compound information, perform analysis, and relay the results four times faster than required previously.


Metabolomics ◽  
2019 ◽  
pp. 73-99
Author(s):  
Steffen Neumann ◽  
Oscar Yanes ◽  
Roland Mumm ◽  
Pietro Franceschi

2015 ◽  
Vol 129 ◽  
pp. 63-70 ◽  
Author(s):  
Oliver Horlacher ◽  
Frederic Nikitin ◽  
Davide Alocci ◽  
Julien Mariethoz ◽  
Markus Müller ◽  
...  

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