NEWS.md

In jasenfinch/MFassign: Molecular Formula Assignment For High Resolution ESI-MS Based Metabolomics Data

assignments 1.0.2

• add a fix for an error caused by a breaking change in tidygraph v1.3.0.

assignments 1.0.1

• The default ppm threshold has been reduced to 4.

• The importance of the ^37^Cl adduct has been increased in the default negative mode adducts.

• The ^13^C2 isotope has been removed from the default isotopes.

• The default retention time difference limit for relationships has been changed to 2 seconds for RP-LC-HRMS and NP-LC-HRMS.

• The absolute values of correlation coefficients are now used to calculate average component weights.

• Where components contain a feature represented by more than one adduct and isotope combination, only the node with the highest AIS is now retained.

assignments 1.0.0

• Added a NEWS.md file to track changes to the package.

• The Assignment S4 class now inherits from the AssignmentParameters S4 class.

• The molecular formula generation is now handled by mzAnnotation::ipMF().

• Improved molecular formula selection routine based on the Seven Golden Rules from Kind et al. 2007.

• The adduct and isotope assignment routine now conducted over multiple iterations.

• Graphical components are now selected using an improved plausibility score.

• Graphical components are now only retained if they contain at least one non-isotopic assignment.

• The individual assignment step methods (calcCorrelations(), calcRelationships(), addIsoAssign(), transformAssign()) are now exported.

• Added the availableTechniques() function to return the supported analytical techniques.

• Numerous documentation improvements.

• Added a usage introduction vignette.

• The package documentation is now available at https://aberhrml.github.io/assignments/

jasenfinch/MFassign documentation built on Feb. 2, 2024, 11:21 a.m.