small-molecule

Here are 3 public repositories matching this topic...

idslme / IDSL.IPA

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 small-molecule

Updated Jun 1, 2023
R

idslme / IDSL.UFA

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United Formula Annotation (UFA) for LC-HRMS data

cran metabolomics mass-spectrometry lipidomics isotopic-distribution-calculations exposome small-molecule molecular-formulae-assignment

Updated May 18, 2023
R

idslme / IDSL.CSA

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Composite Spectra Analysis

r dia dda metabolomics mass-spectrometry csa metabolomics-pipeline data-independent-acquisition small-molecule spectral-entropy data-dependent-acquisition composite-spectra-analysis

Updated Jun 27, 2023
R

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