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patRoon

ANALYTICS
Velocity0.0

Workflows for Mass-Spectrometry Based Non-Target Analysis

github.com/rickhelmus/patRoon ↗

patRoon 3.0.0 adds ion mobility, opening a dimension its workflows never had.

mass-spectrometryion-mobilitynon-target-screeningworkflowr-package
◆Current state
patRoon is an R workflow platform for non-target mass spectrometry screening, orchestrating feature detection, grouping, annotation and identification across many external tools. Version 3.0.0 is a major release adding support for ion mobility separation, new feature detection and grouping algorithms, revised identification confidence estimation, and use of sample metadata. The preceding five releases were maintenance, with the last comparable step being MS2Tox and MS2Quant integration in 2.3.0.
◆Where it's heading
The pattern is long maintenance stretches punctuated by releases that add a whole capability: toxicity and concentration prediction at 2.3.0, then ion mobility at 3.0.0. Feed entries are short pointers to the NEWS file rather than full changelogs, so the fine detail of each release sits outside this feed, but the headline claims are specific enough to read direction from. The upgrade notes flagged in the 3.0.0 summary indicate this one is not a drop-in replacement.
◆Prediction
Expect the next releases to be maintenance work stabilising the ion mobility path, following the same rhythm that followed 2.3.0.

◆Recent moves

  1. 4mo ago

    Ion mobility separation support arrives in patRoon

    ⚡ SPARK

    The second capability-adding release in the window, after MS2Tox integration at 2.3.0, and the larger of the two. It breaks the maintenance rhythm that had held since late 2023.

    View source ↗
  2. 11mo ago

    Maintenance release fixing an MS2Tox issue

    Bug fixes centred on the MS2Tox integration added in 2.3.0. Part of the long maintenance stretch that preceded 3.0.0.

    View source ↗
  3. 1y ago

    SIRIUS login procedure corrected, plus minor additions

    Fixes authentication against an external annotation tool. Characteristic of a platform whose maintenance load comes from the tools it wraps.

    View source ↗
  4. 2y ago

    Bug fixes and minor new functionality

    A maintenance release with no detail in the feed beyond the summary line. One of five such releases between 2.3.0 and 3.0.0.

    View source ↗
  5. 2y ago

    Bug fixes with upgrading instructions

    Maintenance following closely on 2.3.0, carrying upgrade notes. The feed gives no further detail.

    View source ↗
  6. 2y ago

    Installation simplified; MS2Tox and MS2Quant integrated

    Brings toxicity and concentration prediction into the workflow and reduces the dependency setup burden. The prior capability-adding release, and the closest precedent for how 3.0.0 will likely settle.

    View source ↗