- Transitions are now matched to the ion library at unit resolution
(
mz_tolerancedefault0.4, was0.05). A triple quadrupole running MRM selects Q1 and Q3 at unit resolution, so a product ion written as308.1and one written as308.3are the same measurement; matching more tightly than the instrument resolves made annotation depend on how many decimal places were typed into the library. Applies toread_mrm(),build_feature_meta(),align_features()andbind_panels(). Precursor and product must still both agree. ambiguitygains a"combine"mode, now the default. A transition matching several library entries is named for all of them, joined with" || "-- e.g."LTC4 || 14_15-LTC4", isomers 0.03 Da apart on the product ion that no acquisition can separate. Annotation columns come from the closest entry."error","warn"and"nearest"are unchanged.- Combining across entries of differing
Typeis refused: one feature cannot be both analyte and internal standard. - Fixed the
showmethods export, which was declared in NAMESPACE without the generic being imported frommethods.
- Fixed
run_example()/generate_txt_images(): trimming empty background borders no longer removes the last background pixels when the tissue fills a perfect rectangle, which had leftint2snr()with nothing to reference. - Fixed the HTML report for single-acquisition studies: the run-to-group map is now built in an always-run chunk, so single-sample reports render.
- Report heatmap now shows the sample-group colour legend (the group colour bar was previously drawn without a key). Legends are merged into one column, which also avoids a ComplexHeatmap drawing error seen with multiple annotations.
- Added
show()methods for thecalibrationInfo,tissueInfoandquant_MSImagingExperimentclasses. - Enabled R-universe build checking.
- Vignette, help-page and package-title clarifications; documentation tidy-up.
- First Bioconductor submission.
- Added per-analyte SNR overrides (
snr_overrides) and per-reportSNR_usedreporting. - Added
bind_panels()for coordinate-matched merging of cross-panel / cross-polarity acquisitions of the same tissue;bind_polarities()is now a deprecated alias. - Added
build_feature_meta()to join ion-library metadata to features by m/z. - Coordinate-aware tissue masks (
select_tissue_pixels()now writesx/y), portable across MRM panels of the same sample. - Consolidated
read_mrm()to handle single- and multi-analyte imaging folders. - Calibration (
summarise_cal_levels(),create_cal_curve(),int2conc()) can be driven from the study YAML via acalibration:block.