Integrated Data Science Laboratory for Metabolomics and Exposomics

All

20 repositories

blood-exposome-database-qcxms
Public
QCxMS simulations for the compounds in the blood exposome database
Python
•0•0•0•0•Updated May 30, 2025May 30, 2025
.github
Public
0•0•0•0•Updated Apr 12, 2025Apr 12, 2025
IDSL.SpectraPrediction
Public
Predicting MS/MS spectra for chemical compounds using machine learning methods
0•0•4•0•Updated Sep 13, 2024Sep 13, 2024
IDSL.GOA
Public
Gene Ontology Analysis for Metabolomics
R
•
Apache License 2.0
•2•5•0•0•Updated Sep 12, 2024Sep 12, 2024
ComputationalMetabolomicsTutorials
Public
R
•0•0•0•0•Updated Sep 5, 2024Sep 5, 2024
IDSL.FSA
Public
Fragmentation Spectra Analysis
mass-spectrometry msp massbank mgf mgf-parser fragmentation-spectra msp-parser spectral-entropy
R
•
MIT License
•0•1•1•0•Updated Aug 9, 2024Aug 9, 2024
ECID
Public
Exposome Correlation and Interpretation Database (ECID)
0•0•0•0•Updated May 1, 2024May 1, 2024
IDSL_MINT
Public
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
cheminformatics python3 transformer rdkit metabolomics mass-spectrometry lipidomics msms untargeted-metabolomics molecular-fingerprints
Python
•1•23•2•0•Updated Jan 21, 2024Jan 21, 2024
CCDB
Public
Chemical Correlation Database (CCDB)
metabolomics mass-spectrometry exposome
R
•0•3•0•0•Updated Jan 18, 2024Jan 18, 2024
IDSL.CSA
Public
Composite Spectra Analysis
dia dda metabolomics mass-spectrometry csa metabolomics-pipeline data-independent-acquisition small-molecule spectral-entropy data-dependent-acquisition
R
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MIT License
•0•5•0•0•Updated Jun 27, 2023Jun 27, 2023
IDSL.NPA
Public
A pipeline for processing nominal mass spectrometry data to create .msp files for untargeted MS/MS workflows.
metabolomics mass-spectrometry gcms spectral-entropy cran r
R
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MIT License
•0•1•0•0•Updated Jun 27, 2023Jun 27, 2023
IDSL.IPA
Public
Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidomics, exposomics, and environmental studies.
cran r feature-detection metabolomics mass-spectrometry lipidomics peak-picking untargeted-metabolomics peak-detection exposome
R
•1•13•0•0•Updated Jun 1, 2023Jun 1, 2023
IDSL.UFA
Public
United Formula Annotation (UFA) for LC-HRMS data
cran metabolomics mass-spectrometry lipidomics isotopic-distribution-calculations exposome small-molecule molecular-formulae-assignment
R
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MIT License
•1•8•0•0•Updated May 18, 2023May 18, 2023
IDSL.UFAx
Public
Exhaustive Formula Annotation from ions to formula
cran metabolomics mass-spectrometry lipidomics isotopic-distribution-calculations exposome molecular-formulae-assignment elemental-composition
R
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MIT License
•1•1•0•0•Updated Apr 6, 2023Apr 6, 2023
IDSL.MXP
Public
A light weight and fast parser for reading mzML, mzXML and netCDF data files
netcdf metabolomics mass-spectrometry lipidomics mzml mzxml exposome gc-ms-data lc-ms-data r
R
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Other
•0•5•0•0•Updated Mar 25, 2023Mar 25, 2023
IDSL.SUFA
Public
A simplified version of the 'IDSL.UFA' package
cran r isotopic-distribution-calculations adduct-formula
R
•0•0•0•0•Updated Mar 25, 2023Mar 25, 2023
TextMiningData
Public
0•1•1•0•Updated Jan 1, 2022Jan 1, 2022
NHANES-COR
Public
0•0•0•0•Updated Dec 11, 2021Dec 11, 2021
ChemRICH
Public
Chemical Similarity Enrichment analysis of metabolomics datasets
HTML
•14•0•0•0•Updated Jun 30, 2020Jun 30, 2020
canceragents
Public
Prioritization of agents for cancer hazard assessments
toxicology cancer-research cancer-prevention
0•0•0•0•Updated Jun 4, 2020Jun 4, 2020