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PR for RaMS version 1.4.0 #33

Merged
merged 25 commits into from
Mar 3, 2024
Merged

PR for RaMS version 1.4.0 #33

merged 25 commits into from
Mar 3, 2024

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wkumler
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@wkumler wkumler commented Mar 1, 2024

From the NEWS:

  • 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

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codecov bot commented Mar 1, 2024

Codecov Report

Attention: Patch coverage is 88.37209% with 40 lines in your changes are missing coverage. Please review.

Project coverage is 87.39%. Comparing base (fde5a5c) to head (7caeb64).

Files Patch % Lines
R/grabMzmlFunctions.R 84.46% 16 Missing ⚠️
R/extraHelperFunctions.R 86.59% 13 Missing ⚠️
R/grabMzxmlFunctions.R 89.13% 10 Missing ⚠️
R/grabMSdataCode.R 92.30% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master      #33      +/-   ##
==========================================
+ Coverage   85.57%   87.39%   +1.81%     
==========================================
  Files           6        6              
  Lines        1276     1587     +311     
==========================================
+ Hits         1092     1387     +295     
- Misses        184      200      +16     

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Unclear why - tempdir() not writable?
@wkumler wkumler merged commit 04ce48a into master Mar 3, 2024
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