assignments 1.0.0
-
Added a
NEWS.md
file to track changes to the package. -
The
Assignment
S4 class now inherits from theAssignmentParameters
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/