LC-MS data processing tool for large-scale metabolomics experiments.
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Updated
Jul 11, 2022 - C++
LC-MS data processing tool for large-scale metabolomics experiments.
Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
Fast and Accurate CE-, GC- and LC-MS(/MS) Data Processing
Workflow for LC-MS feature analysis and spatial mapping
The MetaRbolomics book. A review of R packages in BioC, CRAN, gitlab and github.
Mass spectrometry data visualization
Galaxy tools for msPurity package: includes precursor ion purity calculations and spectral matching
LipidHunter is capable to perform bottom up identification of lipids from LC-MS/MS and shotgun lipidomics data by resembling a workflow of manual spectra annotation. LipidHunter generates interactive HTML output with its unique six-panel-image, which provides an easy way to review, store, and share the identification results.
BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)
Package for analyzing MS with Python
R/Bioconductor package - STRUCT (STatistics in R Using Class Templates) Toolbox
Workflow4Metabolomics meta repository
An app for visualizing LC-MS features detected with Optimus workflow
R-package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics
Collaborative workflow for untargeted metabolomics data processing and analysis using open-source tools. https://doi.org/10.3390/metabo13040463
A tool for mass spectrometry data analysis.
PepFoot: a user friendly GUI for protein footprinting analysis
Description of work done at Merck pharmaceutical company in the summer of 2018 as a Computational Drug Discovery Intern at West Point, PA. Information excludes all proprietary information belonging to Merck & Co.
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