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Implemented retention index computation according to Kovats/Van den Dool #25

Merged
merged 32 commits into from
Jun 18, 2021
Merged

Implemented retention index computation according to Kovats/Van den Dool #25

merged 32 commits into from
Jun 18, 2021

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hechth
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@hechth hechth commented Jun 16, 2021

Implemented class for Kovats RI computation and added tests.

  • Basic class
  • Tests
  • Extensions on data classes

Fixes #9

hechth and others added 25 commits April 21, 2021 09:53
Reorganized import and changed RI type to float
488d4a3
Implemented mock data class
7ec16e3
Started implementing Kovats RI computation
11cf740
Merge branch 'main' into kovats
f085858
Merge remote-tracking branch 'upstream/main' into kovats
be9b12b
Sorted test data in increasing RT
27ece46
Adapted expected test results and implemented basic version of retent…
beb5b20 
…ion indices
Fixed linter error
08d5e09
Added method to check for valid data
0200513
Added method to check data args
c5617a4
Added test case for invalid rt queries
12fe61b
Improved documentation and added some checks
42b3b35
Merge branch 'main' into kovats
931d34a
Implemented write method for stub
ae3fdeb
Added generic data fixtures
e84a17e
Implemented basic test with real data files
4f354a4
Added module init file
1a911d2
Added blank line for linter
35e6036
@hechth
Merge branch 'main' of github.com:hechth/RIAssigner into kovats
7a324e9
@hechth
Fixed bug in reading reference alkanes in seconds
e8e0a21
@hechth
Added 0 entry in beginning of ref rt & ri to handle whole range of va…
a8f5799 
…lues
@hechth
Expanded tests for data and kovats computation for verification
f9b72fb
@hechth
Small change in detection function for rt
57756d3
@hechth
Excluded currently failing tests: will be worked on in future issue.
57587e8
@hechth
Expanded tests with expected results.
9c4f796
@hechth hechth requested a review from maximskorik June 16, 2021 09:40
xtrojak
xtrojak reviewed Jun 16, 2021
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I think this looks nice, just some minor details like missing docs.

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@hechth hechth merged commit 4e93f79 into RECETOX:main Jun 18, 2021
@hechth hechth deleted the kovats branch January 25, 2022 14:02
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@xtrojak xtrojak xtrojak approved these changes

@VojtechBarton VojtechBarton VojtechBarton approved these changes

@maximskorik maximskorik maximskorik approved these changes

@martenson martenson Awaiting requested review from martenson

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Implement Kovats retention index computation class
5 participants
@hechth @martenson @xtrojak @VojtechBarton @maximskorik