Feature release
- Improved readme
- Added script to build the MassBank DB
- Added the CITATION.cff file
Minor
- Test file paths in the unittests are not set relative
Minor changes
- add github workflow for unit-testing
Feature release
- Add importer for CFM-ID insilico spectra to MBSpectrum objects
Bug fixes
- fix of a spectrum unittest
- Add support for some new adduct types for the MetFrag tool exporter (based on this source)
Feature release
- spectra can be exported to fit the input format of CFM-ID
- multiple collision energies in Massbank are merged and repeated for the three energy levels that CFM-ID expects
- candidate lists can be created
- Change License from MIT to GNU GPLv3
Bug fix release
- When writing MetFrag candidate sets, the InChIKey1 and InChIKey2 column is now stored as well.
Minor changes
- Spectra merging intensities can be normalized (to maximum one) after the spectra have been merged
Bug fix release
- fixed several bugs in the SIRIUS exporter
- updated the DB usage tutorial to be compatible with the latest version
Feature release
- add exporting tool for SIRIUS .ms-files
- add more tests
Feature release
- add pipeline design to filter spectra and datasets from the database
- add monoisotopic-mass and xlogp3 (from PubChem) to the compound table
- calculate the mass error between theoretical and measured precursor m/z
- add estimator for the column dead time
- store all retention times in minutes (automatic conversion of RTs in seconds)
- fix bug in new accession id generator: Total length now fixed to 8, also when acc. pref. has length 3.
- dataset generation now takes the 'fragmentation_mode' into account
- fix some broken tests
- modify spectra grouping
- a small fix to the PubChem information retrieval when iterating the spectra
- changes in the MetFrag output format
- simplify the MassbankDB class constructor parameters
- 'insert_dataset' and 'iter_spectra' now have these parameters
Feature release
- add support to output MetFrag format for spectra and candidates
Feature release
- addressed #2: Implement a spectra merging strategy
- lot of minor improvements
- added tutorials: "How to build a DB?" and "How to access data from the DB?"
Initial release
- implements DB building
- implements spectra query