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Changelog

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 37Cl adduct has been increased in the default negative mode adducts.

  • The 13C2 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/