metabodeconplus 0.22.0

Always reset par/options within the same function. Feature-identical to 0.20.2 and 0.21.0; CRAN-review hygiene only.

metabodeconplus 0.21.0

Addresses the CRAN review findings (#4). Feature-identical to 0.20.2 and 0.22.0; the differences concern side effects only (automatic dependency installation, global state).

This is the version used to produce all results in the metabodeconplus manuscript (see misc/r4.sessionInfo). The companion figure package mdpp.zip is attached to this release.

metabodeconplus 0.20.0

First release of metabodeconplus, the continuation of the metabodecon package under a new name (derived from the metabodecon v2 line: deconvolution + alignment + modelling).

Highlights

• Integrated 1D-NMR workflow: deconvolute(), align() (CluPA + RefPA), feature matrices (si_mat()/peak_mat()/bin700()), and classification models via fit_mdm(model=...) / benchmark().
• Optional Rust backend (mdrb): install_mdrb() installs best-effort and prints clear guidance when no pre-built binary is available.
• Fresh 0.x semver — as an unreleased package we make no backwards-compatibility promises yet.

Notes

• The classic metabodecon (1.7.0) remains available separately.
• Bundled example NMR datasets are hosted in the example-datasets-v1.6.3 release.
• R CMD check --as-cran: 0 errors, 0 warnings; all GitHub Actions checks green.

Example datasets (v1.6.3)

Bundled example NMR datasets used by the download-based tests and by download_example_datasets(). This asset (example_datasets.zip, 75.4 MB) is the v1.6.3 dataset snapshot, imported unchanged from spang-lab/metabodecon so metabodeconplus is self-contained. Contains Bruker + JCAMP-DX example spectra (sim, sap, urine, blood, aki).