From 43e42162c289a63cf3d3fa105e2a143b6b711105 Mon Sep 17 00:00:00 2001 From: skschum Date: Fri, 14 Aug 2020 09:26:20 -0400 Subject: [PATCH] Update Package Updates.txt --- Package Updates.txt | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/Package Updates.txt b/Package Updates.txt index 42c5a6c..20eb378 100644 --- a/Package Updates.txt +++ b/Package Updates.txt @@ -29,7 +29,7 @@ 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 @@ -37,3 +37,15 @@ Please see the ReadMe for more information about changes to the code. - 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 +- Previous version has been archived to create a record of the version of code described in the publication: + Schum SK, LE Brown, LR Mazzoleni, MFAssignR: Molecular Formula Assignment Software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. + +