Changes in version 1.4.3 (2024-10-09) - Added timezone support to metadata's timestamps (mzML files are all UTC afaik) - Fixed several bugs in the README and vignettes (it's been a minute since I recompiled these!) - Switched to canonical CRAN URLs - Handling Suggested packages in the tests more carefully (removed bulk tidyverse call) Changes in version 1.4 - Added MS3 support to file reading and minification - MS3 data is not automatically requested with "everything" (the default) and must instead be added (e.g. grab_what=c("everything", "MS3")) - msdata$MS3 has an additional column (prepremz) corresponding to the MS1 trigger while the premz now corresponds to the immediately preceding MS2 m/z trigger. - Added option to include polarity as a column per request from MetabolomicsWorkbench - Enable by setting incl_polarity = TRUE in grabMSdata() - Not enabled by default to preserve back-compatibility - Polarity is encoded as 1 for positive mode and -1 for negative mode - Added function to edit the retention times of existing mzML/mzXML files (editMSfileRTs) - Still feels like it's in development, would love feedback on Github - Swapped out demo files to test incl_polarity and MS3 data - Updated tests and minification vignette to reflect new demo files Changes in version 1.3.4 (2023-12-13) - Added OpenChrom reading support, credit to @ethanbass for the PR (#18 on Github) - Added several convenience functions and useful documentation for each - qplotMS1data, a shortcut for the common ggplot2 call - mz_group(), a way to group raw MS1 data into m/z bins given a ppm error - trapz(), for integrating RT/intensity data into peak area - Added new vignette with speed & size comparison to other packages and methods - Updated vignettes Changes in version 1.3.1 (2022-12-14) - Squashed a bunch of bugs around CRAN submission - Changed where unit tests write to - Improved unit test coverage - Fixed broken URLs - Added base64encoding to the package officially Changes in version 1.3.0 (2022-11-28) DAD and chromatogram handling - Added support for DAD (diode array detection) data with grab_what = "DAD", credit to @ethanbass for the code - Added support for precompiled chromatograms with grab_what = "chroms", credit to @ricardobachertdacunha for the proposal - Also enables MRM data support per Github issue #6 - Squashed some bugs Changes in version 1.2.0 The tmzML release - Added tmzmlMaker, a function that converts mzML and mzXML files to the new tmzML file type - Imported between() and %between% from data.table to avoid the extra library() call every time - Squashed some bugs Changes in version 1.1.0 The minification release - Added minifyMSdata, a function that shrinks MS files by excluding masses - Restructured demo files using the new minify* functions to include more useful data - Added prefilter argument to grabMSdata that drops masses below a user-provided intensity threshold - Added quick-start poster to README.md - Added grabAccessionData, a function that extracts arbitrary MS metadata by HUPO-PSI accession number - Squashed some bugs Changes in version 1.0.0 (2021-03-22) The first CRAN release - Enabled rtrange parameter for mzXML files - All retention times are now converted to minutes rather than seconds - Added several vignettes and switched back to knitr for PDF support, abandoning plotly things - RaMS and friends: some examples of moving data between R and other languages - Basic integrations: some rudimentary code that can be used to manually integrate peaks - Streamlined README.md Changes in version 0.3.0 The documentation update - Expanded documentation for individual functions, both exposed and unexposed - Expanded README.md to include simpler demos and link to vignette - Created vignette to demonstrate the nuances of RaMS - Created tests to stabilize future package development - Streamlined example mzML and mzXML files Changes in version 0.2.0 The user-friendly update - Combined mzML and mzXML handling into one wrapper, grabMSdata, which also handles multiple files simultaneously - Created README.md and included several demos of package functionality - Added several "minified" mzML and mzXML files for demos and examples Changes in version 0.1.0 The first update - Defined major functions, constructed package skeleton