Module peak_assignment 

Automatic IR peak assignment using group frequency tables.

Maps computed vibrational frequencies to chemical functional groups by matching against standard IR group frequency ranges and analyzing the normal mode character (which atoms move).

Structs

AssignmentResult

IR peak assignment result.

FunctionalGroupMatch

A functional group match for a peak.

GroupFrequency

A group frequency range for functional group identification.

PeakAssignment

Assigned IR peak with functional group identification.

Functions

assign_peaks

Assign peaks from vibrational analysis to functional groups.