Bioinformatics / Metabolomics Software

Online Tools

Manipulating File Formats in Metabolomics

• General statistics for MGF mascot files containing MS/MS data. Detection of co-eluted MS features.
• Identifying Common Ions of Interest Across XCMS Files.

Isotopic Tools

• Corrective method dedicated to Isocor for calculating carbon isotopologue distribution from GCMS runs.
• Calculations of 13C-Positional Enrichments. Positional 13C-enrichments were calculated by combining mean 13C-enrichments of multiple fragments that shared part of the same carbon backbone.

Software Development in Metabolomics

Mass Spectrometry analysis

• Oligopeptides Matching.
• mzxml-glucosinolate-analyser: Ion detection suitable for characterizing glucosinolate and phenolic metabolites, as described in Identification and Quantification of Glucosinolates and Phenolics in a Large Panel of Brassica napus, Highlighting Valuable Genetic Resources for Chemical Ecology and Breeding.

API Services tools

• service-p2m2tools-api is an HTTP service designed to handle requests for parsing the formats of metabolomics data acquisition devices used on the P2M2 platform

Parsing mzXML Format

• stream-reader-mzxml is a Scala library specializing in stream processing of mzXML files, based on FS2.

Web Semantic

Development of APIs for Data Accessibility in Open Science

• Discovery provides a powerful toolset for developers who are looking to build UIs using RDF data in a robust software development process.

RDF on a Spark Datalake

• Sansa RDF Tutorial: Harnessing RDF in a Spark Datalake
• Integration and Exploitation of Knowledge Graphs in Metabolomics on a Distributed Big Data Architecture