| OpenMS 2.5.0

Public Member Functions | Static Public Member Functions | Private Member Functions | Private Attributes | List of all members
AdductInfo Class Reference

`#include <OpenMS/ANALYSIS/ID/AccurateMassSearchEngine.h>`

## Public Member Functions

| AdductInfo (const String &name, const EmpiricalFormula &adduct, int charge, UInt mol_multiplier=1)
double | getNeutralMass (double observed_mz) const
| returns the neutral mass of the small molecule without adduct (creates monomer from nmer, decharges and removes the adduct (given m/z of [nM+Adduct]/|charge| returns mass of [M]) More...
double | getMZ (double neutral_mass) const
| returns the m/z of the small molecule with neutral mass `neutral_mass` if the adduct is added (given mass of [M] returns m/z of [nM+Adduct]/|charge|) More...
bool | isCompatible (EmpiricalFormula db_entry) const
int | getCharge () const
| get charge of adduct More...
const String & | getName () const
| original string used for parsing More...
const EmpiricalFormula & | getEmpiricalFormula () const
| EF of adduct itself. Useful for comparison with feature adduct annotation. More...

## Static Public Member Functions

static AdductInfo | parseAdductString (const String &adduct)

## Private Member Functions

| AdductInfo ()
| hide default C'tor More...

## Private Attributes

String | name_
| members More...
EmpiricalFormula | ef_
| EF for the actual adduct e.g. 'H' in 2M+H;+1. More...
double | mass_
| computed from ef_.getMonoWeight(), but stored explicitly for efficiency More...
int | charge_
| negative or positive charge; must not be 0 More...
UInt | mol_multiplier_
| Mol multiplier, e.g. 2 in 2M+H;+1. More...

## Constructor & Destructor Documentation

## ◆ AdductInfo() [1/2]

AdductInfo | ( | const String & | name,
|  | const EmpiricalFormula & | adduct,
|  | int | charge,
|  | UInt | mol_multiplier = `1`
| ) |  |

C'tor, to build a representation of an adduct.

Parameters

  name | Identifier as given in the Positive/Negative-Adducts file, e.g. 'M+2K-H;1+'
  adduct | Formula of the adduct, e.g. '2K-H'
  charge | The charge (must not be 0; can be negative), e.g. 1
  is_intrinsic | True for a molecule without an explicit adduct, e.g. 'M;-1'
  mol_multiplier | Molecular multiplier, e.g. for charged dimers '2M+H;+1'

## ◆ AdductInfo() [2/2]

AdductInfo | ( |  | ) |

private

hide default C'tor

## Member Function Documentation

## ◆ getCharge()

int getCharge | ( |  | ) | const

get charge of adduct

## ◆ getEmpiricalFormula()

const EmpiricalFormula& getEmpiricalFormula | ( |  | ) | const

EF of adduct itself. Useful for comparison with feature adduct annotation.

## ◆ getMZ()

double getMZ | ( | double | neutral_mass | ) | const

returns the m/z of the small molecule with neutral mass `neutral_mass` if the adduct is added (given mass of [M] returns m/z of [nM+Adduct]/|charge|)

## ◆ getName()

const String& getName | ( |  | ) | const

original string used for parsing

## ◆ getNeutralMass()

double getNeutralMass | ( | double | observed_mz | ) | const

returns the neutral mass of the small molecule without adduct (creates monomer from nmer, decharges and removes the adduct (given m/z of [nM+Adduct]/|charge| returns mass of [M])

## ◆ isCompatible()

bool isCompatible | ( | EmpiricalFormula | db_entry | ) | const

checks if an adduct (e.g.a 'M+2K-H;1+') is valid, i.e if the losses (==negative amounts) can actually be lost by the compound given in `db_entry`. If the negative parts are present in `db_entry`, true is returned.

## ◆ parseAdductString()

static AdductInfo parseAdductString | ( | const String & | adduct | ) |

static

parse an adduct string containing a formula (must contain 'M') and charge, separated by ';'. e.g. M+H;1+ 'M' can have multipliers, e.g. '2M + H;1+' (for a singly charged dimer)

## Member Data Documentation

## ◆ charge_

int charge_

private

negative or positive charge; must not be 0

## ◆ ef_

EmpiricalFormula ef_

private

EF for the actual adduct e.g. 'H' in 2M+H;+1.

## ◆ mass_

double mass_

private

computed from ef_.getMonoWeight(), but stored explicitly for efficiency

## ◆ mol_multiplier_

UInt mol_multiplier_

private

Mol multiplier, e.g. 2 in 2M+H;+1.

## ◆ name_

String name_

private

members

arbitrary name, only used for error reporting