mfsDeconvolution

mfsDeconvolution(spectrum: any, ranges: Array, options: object)

Parameters

spectrum (any)

ranges (Array)

options (object = {})

Name	Description
options.ionizations string (default '')	Comma separated list of ionizations (to charge the molecule)
options.customMFs Array<string> (default {})	An array of MFs to add to the list generated by ranges
options.mass object (default {})
options.mass.threshold number (default 0.001)
options.mass.precision number (default 0)	Precision (accuracy) of the monoisotopic mass in ppm
options.mass.peakWidthFct (string | Function) (default ()=>0.01)
options.filter object (default {})
options.filter.minMass number (default 0)	Minimal monoisotopic mass
options.filter.maxMass number (default +Infinity)	Maximal monoisotopic mass
options.filter.minCharge number (default -Infinity)	Minimal charge
options.filter.maxCharge number (default +Infinity)	Maximal charge
options.filter.absoluteCharge boolean (default false)	If true, the charge is absolute (so between 0 and +Infinity by default)
options.filter.allowNegativeAtoms boolean (default false)	Allow to have negative number of atoms
options.filter.unsaturation object (default {})
options.filter.unsaturation.min number (default -Infinity)	Minimal unsaturation
options.filter.unsaturation.max number (default +Infinity)	Maximal unsaturation
options.filter.unsaturation.onlyInteger boolean (default false)	Integer unsaturation
options.filter.unsaturation.onlyNonInteger boolean (default false)	Non integer unsaturation
options.filter.atoms object?	object of atom:{min, max}
options.filter.callback function?	a function to filter the MF
options.filterFct string?

getCentroids

getCentroids(spectrum: object, options: object)

Parameters

spectrum (object)

options (object = {})

Name	Description
options.threshold number (default 0.001)

hasOverlap

We will check if there is any overlap between the theoretical and experimental spectra

hasOverlap(ys: any)

Parameters

ys (any)

getPeakWidthFct

Reconstruct a mass spectrum from a set of molecular formulas that has the distribution property

getPeakWidthFct

Parameters

mfs (Array<object>)

options (object = {})

Name	Description
options.mass object (default {})
options.mass.precision number (default 0)	Precision (accuracy) of the monoisotopic mass in ppm
options.mass.peakWidthFct (string | Function) (default ()=>0.01)

getPeakWidthFct

getPeakWidthFct(options: object)

Parameters

options (object = {})

Name	Description
options.mass object (default {})
options.mass.precision number (default 0)	Precision (accuracy) of the monoisotopic mass in ppm
options.mass.peakWidthFct (string | Function) (default ()=>0.01)