Wrapper struct for all the structs needed by the FLASHDeconv Three structures are defined: PrecalculatedAveragine, TopPicItem, and LogMzPeak i) PrecalculatedAveragine - to match observed isotopic envelope against theoretical one, theoretical envelope from averagine model should be quickly calculated. To do so, precalculate averagines for different masses at the beginning of FLASHDeconv runs ii) TopPicItem - represent TopPic identification. Currently used for QScore training. iii) LogMzPeak - Log transformed peak from original peak. Contains information such as charge, isotope index, and uncharged mass. More...

#include <OpenMS/ANALYSIS/TOPDOWN/FLASHDeconvHelperStructs.h>

Classes
class	LogMzPeak
	log transformed peak. After deconvolution, all necessary information from deconvolution such as charge and isotope index is stored. More...

struct	MassFeature

class	PrecalculatedAveragine
	Averagine patterns pre-calculated for speed up. Other variables are also calculated for fast cosine calculation. More...

struct	TopPicItem
	struct for TopPIC identification (both PrSMs and proteoforms) More...

Static Public Member Functions
static double	getLogMz (const double mz, const bool positive)
	calculate log mzs from mzs More...

static double	getChargeMass (const bool positive)
	get charge carrier mass More...

Detailed Description

Wrapper struct for all the structs needed by the FLASHDeconv Three structures are defined: PrecalculatedAveragine, TopPicItem, and LogMzPeak i) PrecalculatedAveragine - to match observed isotopic envelope against theoretical one, theoretical envelope from averagine model should be quickly calculated. To do so, precalculate averagines for different masses at the beginning of FLASHDeconv runs ii) TopPicItem - represent TopPic identification. Currently used for QScore training. iii) LogMzPeak - Log transformed peak from original peak. Contains information such as charge, isotope index, and uncharged mass.

See also: FLASHDeconvAlgorithm @reference: FeatureFinderAlgorithmPickedHelperStructs

Class Documentation

◆ OpenMS::FLASHDeconvHelperStructs::MassFeature

struct OpenMS::FLASHDeconvHelperStructs::MassFeature

Collaboration diagram for FLASHDeconvHelperStructs::MassFeature:

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Class Members
double	avg_mass
int	charge_count
int	iso_offset
double	isotope_score
int	max_charge
int	min_charge
MassTrace	mt
vector< float >	per_charge_intensity
vector< float >	per_isotope_intensity
double	qscore
int	rep_charge
double	rep_mz
int	scan_number

Member Function Documentation

◆ getChargeMass()

static double getChargeMass ( const bool positive )

static

get charge carrier mass

Parameters

positive determines the charge carrier mass

◆ getLogMz()

static double getLogMz	(	const double	mz,
		const bool	positive
	)