MSDIAL-v5.5.261105

MS-DIAL v5.5.261105 Release Notes

Summary

This release ships the MS-DIAL GUI together with the console application. It fixes a crash in lipidomics processing, and makes the library priority set by the analyst decide between annotators again. It also adds a structure preview to the Compound search window and support for in-silico MS/MS libraries. For GUI users, this release also includes the changes of the console release v5.5.261018, such as the lipid retention-time-order check and the performance improvements.

Feature Updates

• Added a molecule structure preview to the Compound search window. #839 by @QizhiSu
• Added support for in-silico (predicted) MS/MS libraries searched as MSP. Accepted in-silico matches are reported with annotation code 450, cited in mzTab-M, and marked "In-silico matched" in the console QA matrix. #850, #852, #853 by @htsugawa
• Added an anchor library and a preview-only run to the automatic alignment RT correction in the console. #845 by @htsugawa
• Added the Exclude mass list key to the console method file. #840 by @htsugawa

Improvements

• Improved the placement of spectrum peak labels. #846 by @QizhiSu
• Made "Mark all as confirmed" and "Mark all as unconfirmed" act only on the rows left by the peak table filters. #847 by @TaiseiNaobayashi
• Allowed accurate masses and tolerances of 1 Da or more in the exclusion mass list of the peak detection page. #841 by @htsugawa
• Reported invalid values on the peak detection page as soon as it opens. #842 by @htsugawa
• Showed the raw data viewer's intensity histograms for spectra with intensities below 1, and the reason when a panel fails. #844 by @htsugawa
• Chose the representative peak of an alignment spot by annotation precedence. #852 by @htsugawa

Bug Fixes

• Fixed reading Hive (.hmd) files. #855 by @YukiMatsuzawa
• Fixed a crash in lipidomics processing with an MSP library that contains a lipid record whose name cannot be parsed, such as Cholesterol(d7). #861 by @htsugawa
• Fixed the library priority so that it decides between annotators again. #865 by @YukiMatsuzawa
• Fixed edits in the exclusion mass list grid not being applied. #841 by @htsugawa
• Fixed an error when changing a peak table filter while editing a cell. #848 by @YukiMatsuzawa
• Fixed the peak table keyword filters turning the typed text into lower case. #867 by @YukiMatsuzawa
• Fixed a peak keeping the adduct type of its previous annotation after re-running identification only. #849 by @YukiMatsuzawa
• Fixed the InChIKey link format of exported MassBank records. #863 by @YukiMatsuzawa

Changes That Affect Results

Reanalyzing data with the same settings may give different results from the previous release:

• The representative peak of an alignment spot is chosen by annotation precedence (reference-matched, then annotator priority, then score) instead of by the best score. #852
• The library priority decides between annotators again, as before v5.5.261018. #865
• The adduct type is estimated again after an identification-only re-run. #849

New Contributors

• @QizhiSu made their first contribution in #839
• @TaiseiNaobayashi made their first contribution in #847

Full Changelog: MSDIAL-v5.5.260817...MSDIAL-v5.5.261105