Expand description
A library for deisotoping and charge state deconvolution of complex mass spectra.
Modules§
- charge
- Utilities for describing charge state ranges and calculations
- deconv_
traits - Traits that implement infrastructure for the deconvolution process
- deconvoluter
- Concrete deconvolution machinery implementations of
deconv_traits - isolation
- Tools for evaluating isolation windows
- isotopic_
fit - Description of isotopic pattern fits
- isotopic_
model - Isotopic models for generating isotopic patterns
- multi_
model_ deconvoluters - A variant of the the deconvolution machinery using multiple isotopic models simultaneously
- peak_
graph - Implementation of peak dependency tracking
- peaks
- Helper types for writing exhaustive deconvolution algorithms.
- scorer
- Isotopic pattern evaluation tools
- solution
- Types and operations on deconvolution solutions
Structs§
- Deconvolution
Engine - A state-manager for deconvolution with a preserved isotopic pattern model cache and a consistent set of parameters and strategies. If multiple isotopic models are used, a slightly different algorithm will be used.
- Deconvolved
Solution Peak - An
DeconvolutedCentroidLikepeak type, that also carries a deconvolution score and an isotopic peak envelope recording experimental peak m/z and intensity used to fit it. - Peaks
AndTargets - A deconvolution solution composed of the entire deconvoluted mass spectrum as well as a list of deconvolution solutions for specific peaks.
Enums§
- Isotopic
Model Like - An algebraic data structure for abstracting over one or many
CachingIsotopicModel.
Functions§
- deconvolute_
peaks - A single-shot deconvolution operation on the provided peak list.
- deconvolute_
peaks_ with_ targets - A single-shot deconvolution operation on the provided peak list with a set of priority targets