0.3.2

[0.3.2] - 2022-02-11

Added

• data/Data.py: Added update_possible_rt_keys() and update_possible_ri_keys() methods for Data class.
  Now users can supply their own identifiers for RT/RI columns (csv files) and identifiers (msp) in their data. #74
• General: Added missing documentation and updated README. #80
• setup.py: Added versions for dependencies. #80
• utils.py: Added method to check if array is sorted. #82
• data/SimpleData.py: Added class for in-memory data which is read-only. #82

Changed

• data/Data.py: Unified default RT/RI column identifiers between PandasData and MatchMSData classes. #74
• data/MatchMSData.py: MatchMSData class now looks up for RT and RI identifiers from within default identifiers list
  instead of hardcoded 'retentiontime' & 'retentionindex' keys. #74
• compute/Kovats.py: Computation is now real piece-wise linear interpolation and doesn't assume a step width of 100 but interpolates in the actual interval. #76

Removed

• data/Data.py: Removed read method from class and contructor -> all child classes must now explicitly implement and call the superclass constructor. #82

What's Changed

• Unify possible RT/RI identifiers for PandasData and MatchMSData classes by @maximskorik in #74
• Introduced scaling factor in Kovats computation to handle skipped alkanes by @hechth in #76
• Refactored tests by @hechth in #77
• Prepare for 0.3.2 by @hechth in #80
• Implemented SimpleData class to provide simple computations by @hechth in #82

Full Changelog: v0.3.1...v0.3.2