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MetaboAnalystR

ANALYTICS
Velocity0.0

MetaboAnalystR

github.com/xia-lab/MetaboAnalystR ↗

The R engine behind MetaboAnalyst closes the gap from raw spectra to biological interpretation

metabolomicsexposomicslc-msspectral-processingbioinformaticsr-package
◆Current state
MetaboAnalystR is the scriptable form of the MetaboAnalyst web platform, carrying several hundred functions for metabolomics data analysis, visualisation and functional interpretation. Its releases have steadily pushed the starting line further upstream: version 1 assumed processed data, version 2 added raw LC-MS spectral processing, and the 4.x line presents the whole path from raw spectra through compound identification to functional interpretation as one workflow. It also now claims exposomics alongside metabolomics as an application area.
◆Where it's heading
The consistent move is absorbing steps that users previously stitched together from separate tools. Peak picking, alignment and annotation came in with 2.0; automated feature detection optimisation and compound identification came with the 4.x work. The releases are infrequent and paper-shaped — each major version is announced with publication text rather than a change list — which makes the version history read as a sequence of methods papers more than a software cadence.
◆Prediction
The exposomics framing is the newest element and the least built out in these entries, which makes it the most likely direction for the next round of work.

◆Recent moves

  1. 10mo ago

    MetaboAnalystR 4.2: a unified LC-MS/MS workflow for global metabolomics and exposomics

    ⚡ SPARK

    Presents the 4.x line as a single pipeline spanning raw spectra processing, compound identification, statistical analysis and functional interpretation, with automated feature detection optimisation. The release notes carry the 4.0 announcement text rather than a 4.2 change list, so this entry stands for the whole 4.x milestone rather than one patch.

    View source ↗
  2. 3y ago

    MetaboAnalystR 3.3: Pre-version of version 4.0

    A pre-release placeholder for version 4.0 with no described content. It marks a three-year development gap between the 2.0 and 4.x milestones rather than delivering anything on its own.

    View source ↗
  3. 7y ago

    MetaboAnalystR 2.0: From Raw Spectra to Biological Insights

    Adds raw LC-MS spectral processing — peak picking, alignment and annotation — to a package that previously offered very little of it, moving the entry point upstream of processed peak tables. The same widening of scope that the 4.x releases later completed.

    View source ↗
  4. 8y ago

    Interactive 3D ordination plots via plotly

    Makes the PCA, PLS-DA, sPLS-DA and iPCA score plots interactive through plotly, and adds unit testing and case studies. Visualisation work from the period when the package was still strictly downstream of processed data.

    View source ↗