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Update Package Updates.txt
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skschum authored Aug 14, 2020
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14 changes: 13 additions & 1 deletion Package Updates.txt
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Expand Up @@ -29,11 +29,23 @@ Package Updates
- Additional controls were added to IsoFiltR() so now the user can set the matching error allowance for mono/iso pairs using the "Carberr" or "Sulferr" parameters. The maximum allowed 34S ratio can also be set by the user now using the "Sulfrat" parameter.
- Internal change to MFAssign() and MFAssignCHO() now check the O/C and H/C ratios during formula extension, if they exceed the limits set by the user, the formula is discarded. This was done post formula extension in previous versions.

01/27/20 (Version 1.0.0)
01/27/2020 (Version 1.0.0)
Please see the ReadMe for more information about changes to the code.
- Improvements to formula extension methodology for improved formula assignment
- Reworked and simplified recalibration in the Recal() function
- Increased user control of "slice" in KMDNoise()
- Improved isotope identification and assignment through changes in IsoFilter() and MFAssign()/MFAssignCHO()
- Made the N3OS to 13C correction in MFAssign() optional

08/14/2020 (Version 1.0.1)
- "Under the hood" changes to allow the package to work with the changes made in R version 4.0.0 and greater.
- Previous version has been archived to create a record of the version of code described in the publication:
Schum SK, LE Brown, LR Mazzoleni, MFAssignR: Molecular Formula Assignment Software for Ultrahigh Resolution Mass Spectrometry
Analysis of Environmental Complex Mixtures, in press, Environmental Research, 2020.
- New elements have been added for assignment, including 79Br, 81Br, and 126I.
- All functions have been adjusted so that they can handle a two or three column data frame, allowing the user to assign molecular formulas to LC-MS data while retaining the retention time.
- Made improvements to Recal() which allows it to avoid the problems associated with having "holes" in the calibration mass list, which caused errors previously.
- Made improvements to FindCoreFormula() which improve the assignment coverage from the initial CHOFIT assignment, which improves the assignment of isolated peaks.
- Made general improvements to IsoFiltR to ensure all appropriate peaks are retained.


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