MassAnalyzer Class Reference

Description of a mass analyzer (part of a MS Instrument) More...

#include <OpenMS/METADATA/MassAnalyzer.h>

Inheritance diagram for MassAnalyzer:

Collaboration diagram for MassAnalyzer:

Public Types
enum	AnalyzerType {   ANALYZERNULL , QUADRUPOLE , PAULIONTRAP , RADIALEJECTIONLINEARIONTRAP ,   AXIALEJECTIONLINEARIONTRAP , TOF , SECTOR , FOURIERTRANSFORM ,   IONSTORAGE , ESA , IT , SWIFT ,   CYCLOTRON , ORBITRAP , LIT , SIZE_OF_ANALYZERTYPE }
	analyzer type More...
enum	ResolutionMethod {   RESMETHNULL , FWHM , TENPERCENTVALLEY , BASELINE ,   SIZE_OF_RESOLUTIONMETHOD }
	resolution method More...
enum	ResolutionType { RESTYPENULL , CONSTANT , PROPORTIONAL , SIZE_OF_RESOLUTIONTYPE }
	Resolution type. More...
enum	ScanDirection { SCANDIRNULL , UP , DOWN , SIZE_OF_SCANDIRECTION }
	direction of scanning More...
enum	ScanLaw {   SCANLAWNULL , EXPONENTIAL , LINEAR , QUADRATIC ,   SIZE_OF_SCANLAW }
	Scan law. More...
enum	ReflectronState {   REFLSTATENULL , ON , OFF , NONE ,   SIZE_OF_REFLECTRONSTATE }
	Reflectron state. More...

Public Member Functions
	MassAnalyzer ()
	Constructor.
	MassAnalyzer (const MassAnalyzer &)=default
	Copy constructor.
	MassAnalyzer (MassAnalyzer &&)=default
	Move constructor.
	~MassAnalyzer ()
	Destructor.
MassAnalyzer &	operator= (const MassAnalyzer &)=default
	Assignment operator.
MassAnalyzer &	operator= (MassAnalyzer &&) &=default
	Move assignment operator.
bool	operator== (const MassAnalyzer &rhs) const
	Equality operator.
bool	operator!= (const MassAnalyzer &rhs) const
	Equality operator.
AnalyzerType	getType () const
	returns the analyzer type
void	setType (AnalyzerType type)
	sets the analyzer type
ResolutionMethod	getResolutionMethod () const
	returns the method used for determination of the resolution
void	setResolutionMethod (ResolutionMethod resolution_method)
	sets the method used for determination of the resolution
ResolutionType	getResolutionType () const
	returns the resolution type
void	setResolutionType (ResolutionType resolution_type)
	sets the resolution type
ScanDirection	getScanDirection () const
	returns the direction of scanning
void	setScanDirection (ScanDirection scan_direction)
	sets the direction of scanning
ScanLaw	getScanLaw () const
	returns the scan law
void	setScanLaw (ScanLaw scan_law)
	sets the scan law
ReflectronState	getReflectronState () const
	returns the reflectron state (for TOF)
void	setReflectronState (ReflectronState reflecton_state)
	sets the reflectron state (for TOF)
double	getResolution () const
	returns the resolution
void	setResolution (double resolution)
	sets the resolution
double	getAccuracy () const
	returns the mass accuracy i.e. how much the theoretical mass may differ from the measured mass (in ppm)
void	setAccuracy (double accuracy)
	sets the accuracy i.e. how much the theoretical mass may differ from the measured mass (in ppm)
double	getScanRate () const
	returns the scan rate (in s)
void	setScanRate (double scan_rate)
	sets the scan rate (in s)
double	getScanTime () const
	returns the scan time for a single scan (in s)
void	setScanTime (double scan_time)
	sets the scan time for a single scan (in s)
double	getTOFTotalPathLength () const
	returns the path length for a TOF mass analyzer (in meter)
void	setTOFTotalPathLength (double TOF_total_path_length)
	sets the path length for a TOF mass analyzer (in meter)
double	getIsolationWidth () const
	returns the isolation width i.e. in which m/z range the precursor ion is selected for MS to the n (in m/z)
void	setIsolationWidth (double isolation_width)
	sets the isolation width i.e. in which m/z range the precursor ion is selected for MS to the n (in m/z)
Int	getFinalMSExponent () const
	returns the final MS exponent
void	setFinalMSExponent (Int final_MS_exponent)
	sets the final MS exponent
double	getMagneticFieldStrength () const
	returns the strength of the magnetic field (in T)
void	setMagneticFieldStrength (double magnetic_field_strength)
	sets the strength of the magnetic field (in T)
Int	getOrder () const
	returns the position of this part in the whole Instrument.
void	setOrder (Int order)
	sets the order
Public Member Functions inherited from MetaInfoInterface
	MetaInfoInterface ()=default
	Constructor.
	MetaInfoInterface (const MetaInfoInterface &rhs)
	Copy constructor.
	MetaInfoInterface (MetaInfoInterface &&) noexcept
	Move constructor.
	~MetaInfoInterface ()
	Destructor.
MetaInfoInterface &	operator= (const MetaInfoInterface &rhs)
	Assignment operator.
MetaInfoInterface &	operator= (MetaInfoInterface &&) noexcept
	Move assignment operator.
void	swap (MetaInfoInterface &rhs)
	Swap contents.
bool	operator== (const MetaInfoInterface &rhs) const
	Equality operator.
bool	operator!= (const MetaInfoInterface &rhs) const
	Equality operator.
const DataValue &	getMetaValue (const String &name) const
	Returns the value corresponding to a string, or DataValue::EMPTY if not found.
DataValue	getMetaValue (const String &name, const DataValue &default_value) const
	Returns the value corresponding to a string, or a default value (e.g.: DataValue::EMPTY) if not found
const DataValue &	getMetaValue (UInt index) const
	Returns the value corresponding to the index, or DataValue::EMPTY if not found.
DataValue	getMetaValue (UInt index, const DataValue &default_value) const
	Returns the value corresponding to the index, or a default value (e.g.: DataValue::EMPTY) if not found
bool	metaValueExists (const String &name) const
	Returns whether an entry with the given name exists.
bool	metaValueExists (UInt index) const
	Returns whether an entry with the given index exists.
void	setMetaValue (const String &name, const DataValue &value)
	Sets the DataValue corresponding to a name.
void	setMetaValue (UInt index, const DataValue &value)
	Sets the DataValue corresponding to an index.
void	removeMetaValue (const String &name)
	Removes the DataValue corresponding to name if it exists.
void	removeMetaValue (UInt index)
	Removes the DataValue corresponding to index if it exists.
void	addMetaValues (const MetaInfoInterface &from)
void	getKeys (std::vector< String > &keys) const
	Fills the given vector with a list of all keys for which a value is set.
void	getKeys (std::vector< UInt > &keys) const
	Fills the given vector with a list of all keys for which a value is set.
bool	isMetaEmpty () const
	Returns if the MetaInfo is empty.
void	clearMetaInfo ()
	Removes all meta values.

Static Public Member Functions
static StringList	getAllNamesOfAnalyzerType ()
	Returns all analyzer type names known to OpenMS.
static StringList	getAllNamesOfResolutionMethod ()
	Returns all resolution method names known to OpenMS.
static StringList	getAllNamesOfResolutionType ()
	Returns all resolution type names known to OpenMS.
static StringList	getAllNamesOfScanDirection ()
	Returns all scan direction names known to OpenMS.
static StringList	getAllNamesOfScanLaw ()
	Returns all scan law names known to OpenMS.
static StringList	getAllNamesOfReflectronState ()
	Returns all reflectron state names known to OpenMS.
static const std::string &	analyzerTypeToString (AnalyzerType type)
	Convert an AnalyzerType enum to its string representation.
static AnalyzerType	toAnalyzerType (const std::string &name)
	Convert a string to an AnalyzerType enum.
static const std::string &	resolutionMethodToString (ResolutionMethod method)
	Convert a ResolutionMethod enum to its string representation.
static ResolutionMethod	toResolutionMethod (const std::string &name)
	Convert a string to a ResolutionMethod enum.
static const std::string &	resolutionTypeToString (ResolutionType type)
	Convert a ResolutionType enum to its string representation.
static ResolutionType	toResolutionType (const std::string &name)
	Convert a string to a ResolutionType enum.
static const std::string &	scanDirectionToString (ScanDirection direction)
	Convert a ScanDirection enum to its string representation.
static ScanDirection	toScanDirection (const std::string &name)
	Convert a string to a ScanDirection enum.
static const std::string &	scanLawToString (ScanLaw law)
	Convert a ScanLaw enum to its string representation.
static ScanLaw	toScanLaw (const std::string &name)
	Convert a string to a ScanLaw enum.
static const std::string &	reflectronStateToString (ReflectronState state)
	Convert a ReflectronState enum to its string representation.
static ReflectronState	toReflectronState (const std::string &name)
	Convert a string to a ReflectronState enum.
Static Public Member Functions inherited from MetaInfoInterface
static MetaInfoRegistry &	metaRegistry ()
	Returns a reference to the MetaInfoRegistry.

Static Public Attributes
static const std::string	NamesOfAnalyzerType [SIZE_OF_ANALYZERTYPE]
	Names of the analyzer types.
static const std::string	NamesOfResolutionMethod [SIZE_OF_RESOLUTIONMETHOD]
	Names of resolution methods.
static const std::string	NamesOfResolutionType [SIZE_OF_RESOLUTIONTYPE]
	Names of resolution type.
static const std::string	NamesOfScanDirection [SIZE_OF_SCANDIRECTION]
	Names of direction of scanning.
static const std::string	NamesOfScanLaw [SIZE_OF_SCANLAW]
	Names of scan laws.
static const std::string	NamesOfReflectronState [SIZE_OF_REFLECTRONSTATE]
	Names of reflectron states.

Protected Attributes
AnalyzerType	type_
ResolutionMethod	resolution_method_
ResolutionType	resolution_type_
ScanDirection	scan_direction_
ScanLaw	scan_law_
ReflectronState	reflectron_state_
double	resolution_
double	accuracy_
double	scan_rate_
double	scan_time_
double	TOF_total_path_length_
double	isolation_width_
Int	final_MS_exponent_
double	magnetic_field_strength_
Int	order_
Protected Attributes inherited from MetaInfoInterface
MetaInfo *	meta_ = nullptr
	Pointer to the MetaInfo object.

Additional Inherited Members
Protected Member Functions inherited from MetaInfoInterface
void	createIfNotExists_ ()
	Creates the MetaInfo object if it does not exist.

Detailed Description

Description of a mass analyzer (part of a MS Instrument)

Member Enumeration Documentation

AnalyzerType

enum AnalyzerType

analyzer type

Enumerator
ANALYZERNULL	Unknown.
QUADRUPOLE	Quadrupole.
PAULIONTRAP	Quadrupole ion trap / Paul ion trap.
RADIALEJECTIONLINEARIONTRAP	Radial ejection linear ion trap.
AXIALEJECTIONLINEARIONTRAP	Axial ejection linear ion trap.
TOF	Time-of-flight.
SECTOR	Magnetic sector.
FOURIERTRANSFORM	Fourier transform ion cyclotron resonance mass spectrometer.
IONSTORAGE	Ion storage.
ESA	Electrostatic energy analyzer.
IT	Ion trap.
SWIFT	Stored waveform inverse fourier transform.
CYCLOTRON	Cyclotron.
ORBITRAP	Orbitrap.
LIT	Linear ion trap.
SIZE_OF_ANALYZERTYPE

ReflectronState

enum ReflectronState

Reflectron state.

Enumerator
REFLSTATENULL	Unknown.
ON	On.
OFF	Off.
NONE	None.
SIZE_OF_REFLECTRONSTATE

ResolutionMethod

enum ResolutionMethod

resolution method

Which of the available standard measures is used to define whether two peaks are separate

Enumerator
RESMETHNULL	Unknown.
FWHM	Full width at half max.
TENPERCENTVALLEY	Ten percent valley.
BASELINE	Baseline.
SIZE_OF_RESOLUTIONMETHOD

ResolutionType

enum ResolutionType

Resolution type.

Enumerator
RESTYPENULL	Unknown.
CONSTANT	Constant.
PROPORTIONAL	Proportional.
SIZE_OF_RESOLUTIONTYPE

ScanDirection

enum ScanDirection

direction of scanning

Enumerator
SCANDIRNULL	Unknown.
UP	Up.
DOWN	Down.
SIZE_OF_SCANDIRECTION

ScanLaw

enum ScanLaw

Scan law.

Enumerator
SCANLAWNULL	Unknown.
EXPONENTIAL	Unknown.
LINEAR	Linear.
QUADRATIC	Quadratic.
SIZE_OF_SCANLAW

Constructor & Destructor Documentation

MassAnalyzer() [1/3]

MassAnalyzer

(

)

Constructor.

MassAnalyzer() [2/3]

MassAnalyzer ( const MassAnalyzer &  )

default

Copy constructor.

MassAnalyzer() [3/3]

MassAnalyzer ( MassAnalyzer &&  )

default

Move constructor.

~MassAnalyzer()

~MassAnalyzer

(

)

Destructor.

Member Function Documentation

analyzerTypeToString()

static const std::string & analyzerTypeToString ( AnalyzerType  type )

static

Convert an AnalyzerType enum to its string representation.

Parameters

type	The analyzer type enum value to convert

Returns

Reference to the string representation

Exceptions

Exception::InvalidValue

if type is SIZE_OF_ANALYZERTYPE

getAccuracy()

double getAccuracy

(

)

const

returns the mass accuracy i.e. how much the theoretical mass may differ from the measured mass (in ppm)

getAllNamesOfAnalyzerType()

static StringList getAllNamesOfAnalyzerType ( )

static

Returns all analyzer type names known to OpenMS.

Returns

List of all analyzer type names

getAllNamesOfReflectronState()

static StringList getAllNamesOfReflectronState ( )

static

Returns all reflectron state names known to OpenMS.

Returns

List of all reflectron state names

getAllNamesOfResolutionMethod()

static StringList getAllNamesOfResolutionMethod ( )

static

Returns all resolution method names known to OpenMS.

Returns

List of all resolution method names

getAllNamesOfResolutionType()

static StringList getAllNamesOfResolutionType ( )

static

Returns all resolution type names known to OpenMS.

Returns

List of all resolution type names

getAllNamesOfScanDirection()

static StringList getAllNamesOfScanDirection ( )

static

Returns all scan direction names known to OpenMS.

Returns

List of all scan direction names

getAllNamesOfScanLaw()

static StringList getAllNamesOfScanLaw ( )

static

Returns all scan law names known to OpenMS.

Returns

List of all scan law names

getFinalMSExponent()

Int getFinalMSExponent

(

)

const

returns the final MS exponent

getIsolationWidth()

double getIsolationWidth

(

)

const

returns the isolation width i.e. in which m/z range the precursor ion is selected for MS to the n (in m/z)

getMagneticFieldStrength()

double getMagneticFieldStrength

(

)

const

returns the strength of the magnetic field (in T)

getOrder()

Int getOrder

(

)

const

returns the position of this part in the whole Instrument.

Order can be ignored, as long the instrument has this default setup:

• one ion source
• one or many mass analyzers
• one ion detector

For more complex instruments, the order should be defined.

getReflectronState()

ReflectronState getReflectronState

(

)

const

returns the reflectron state (for TOF)

getResolution()

double getResolution

(

)

const

returns the resolution

The maximum m/z value at which two peaks can be resolved, according to one of the standard measures

getResolutionMethod()

ResolutionMethod getResolutionMethod

(

)

const

returns the method used for determination of the resolution

getResolutionType()

ResolutionType getResolutionType

(

)

const

returns the resolution type

getScanDirection()

ScanDirection getScanDirection

(

)

const

returns the direction of scanning

getScanLaw()

ScanLaw getScanLaw

(

)

const

returns the scan law

getScanRate()

double getScanRate

(

)

const

returns the scan rate (in s)

getScanTime()

double getScanTime

(

)

const

returns the scan time for a single scan (in s)

getTOFTotalPathLength()

double getTOFTotalPathLength

(

)

const

returns the path length for a TOF mass analyzer (in meter)

getType()

AnalyzerType getType

(

)

const

returns the analyzer type

operator!=()

bool operator!=

(

const MassAnalyzer &

rhs

)

const

Equality operator.

operator=() [1/2]

MassAnalyzer & operator= ( const MassAnalyzer &  )

default

Assignment operator.

operator=() [2/2]

MassAnalyzer & operator= ( MassAnalyzer &&  ) &

default

Move assignment operator.

operator==()

bool operator==

(

const MassAnalyzer &

rhs

)

const

Equality operator.

reflectronStateToString()

static const std::string & reflectronStateToString ( ReflectronState  state )

static

Convert a ReflectronState enum to its string representation.

Parameters

state

The reflectron state enum value to convert

Returns

Reference to the string representation

Exceptions

Exception::InvalidValue

if state is SIZE_OF_REFLECTRONSTATE

resolutionMethodToString()

static const std::string & resolutionMethodToString ( ResolutionMethod  method )

static

Convert a ResolutionMethod enum to its string representation.

Parameters

method

The resolution method enum value to convert

Returns

Reference to the string representation

Exceptions

Exception::InvalidValue

if method is SIZE_OF_RESOLUTIONMETHOD

resolutionTypeToString()

static const std::string & resolutionTypeToString ( ResolutionType  type )

static

Convert a ResolutionType enum to its string representation.

Parameters

type	The resolution type enum value to convert

Returns

Reference to the string representation

Exceptions

Exception::InvalidValue

if type is SIZE_OF_RESOLUTIONTYPE

scanDirectionToString()

static const std::string & scanDirectionToString ( ScanDirection  direction )

static

Convert a ScanDirection enum to its string representation.

Parameters

direction

The scan direction enum value to convert

Returns

Reference to the string representation

Exceptions

Exception::InvalidValue

if direction is SIZE_OF_SCANDIRECTION

scanLawToString()

static const std::string & scanLawToString ( ScanLaw  law )

static

Convert a ScanLaw enum to its string representation.

Parameters

law	The scan law enum value to convert

Returns

Reference to the string representation

Exceptions

Exception::InvalidValue

if law is SIZE_OF_SCANLAW

setAccuracy()

void setAccuracy

(

double

accuracy

)

sets the accuracy i.e. how much the theoretical mass may differ from the measured mass (in ppm)

setFinalMSExponent()

void setFinalMSExponent

(

Int

final_MS_exponent

)

sets the final MS exponent

setIsolationWidth()

void setIsolationWidth

(

double

isolation_width

)

sets the isolation width i.e. in which m/z range the precursor ion is selected for MS to the n (in m/z)

setMagneticFieldStrength()

void setMagneticFieldStrength

(

double

magnetic_field_strength

)

sets the strength of the magnetic field (in T)

setOrder()

void setOrder

(

Int

order

)

sets the order

setReflectronState()

void setReflectronState

(

ReflectronState

reflecton_state

)

sets the reflectron state (for TOF)

setResolution()

void setResolution

(

double

resolution

)

sets the resolution

setResolutionMethod()

void setResolutionMethod

(

ResolutionMethod

resolution_method

)

sets the method used for determination of the resolution

setResolutionType()

void setResolutionType

(

ResolutionType

resolution_type

)

sets the resolution type

setScanDirection()

void setScanDirection

(

ScanDirection

scan_direction

)

sets the direction of scanning

setScanLaw()

void setScanLaw

(

ScanLaw

scan_law

)

sets the scan law

setScanRate()

void setScanRate

(

double

scan_rate

)

sets the scan rate (in s)

setScanTime()

void setScanTime

(

double

scan_time

)

sets the scan time for a single scan (in s)

setTOFTotalPathLength()

void setTOFTotalPathLength

(

double

TOF_total_path_length

)

sets the path length for a TOF mass analyzer (in meter)

setType()

void setType

(

AnalyzerType

type

)

sets the analyzer type

toAnalyzerType()

static AnalyzerType toAnalyzerType ( const std::string &  name )

static

Convert a string to an AnalyzerType enum.

Parameters

name	The string name to convert

Returns

The corresponding AnalyzerType enum value

Exceptions

Exception::InvalidValue

if name is not found in NamesOfAnalyzerType[]

toReflectronState()

static ReflectronState toReflectronState ( const std::string &  name )

static

Convert a string to a ReflectronState enum.

Parameters

name	The string name to convert

Returns

The corresponding ReflectronState enum value

Exceptions

Exception::InvalidValue

if name is not found in NamesOfReflectronState[]

toResolutionMethod()

static ResolutionMethod toResolutionMethod ( const std::string &  name )

static

Convert a string to a ResolutionMethod enum.

Parameters

name	The string name to convert

Returns

The corresponding ResolutionMethod enum value

Exceptions

Exception::InvalidValue

if name is not found in NamesOfResolutionMethod[]

toResolutionType()

static ResolutionType toResolutionType ( const std::string &  name )

static

Convert a string to a ResolutionType enum.

Parameters

name	The string name to convert

Returns

The corresponding ResolutionType enum value

Exceptions

Exception::InvalidValue

if name is not found in NamesOfResolutionType[]

toScanDirection()

static ScanDirection toScanDirection ( const std::string &  name )

static

Convert a string to a ScanDirection enum.

Parameters

name	The string name to convert

Returns

The corresponding ScanDirection enum value

Exceptions

Exception::InvalidValue

if name is not found in NamesOfScanDirection[]

toScanLaw()

static ScanLaw toScanLaw ( const std::string &  name )

static

Convert a string to a ScanLaw enum.

Parameters

name	The string name to convert

Returns

The corresponding ScanLaw enum value

Exceptions

Exception::InvalidValue

if name is not found in NamesOfScanLaw[]

Member Data Documentation

accuracy_

double accuracy_

protected

final_MS_exponent_

Int final_MS_exponent_

protected

isolation_width_

double isolation_width_

protected

magnetic_field_strength_

double magnetic_field_strength_

protected

NamesOfAnalyzerType

const std::string NamesOfAnalyzerType[SIZE_OF_ANALYZERTYPE]

static

Names of the analyzer types.

NamesOfReflectronState

const std::string NamesOfReflectronState[SIZE_OF_REFLECTRONSTATE]

static

Names of reflectron states.

NamesOfResolutionMethod

const std::string NamesOfResolutionMethod[SIZE_OF_RESOLUTIONMETHOD]

static

Names of resolution methods.

NamesOfResolutionType

const std::string NamesOfResolutionType[SIZE_OF_RESOLUTIONTYPE]

static

Names of resolution type.

NamesOfScanDirection

const std::string NamesOfScanDirection[SIZE_OF_SCANDIRECTION]

static

Names of direction of scanning.

NamesOfScanLaw

const std::string NamesOfScanLaw[SIZE_OF_SCANLAW]

static

Names of scan laws.

order_

Int order_

protected

reflectron_state_

ReflectronState reflectron_state_

protected

resolution_

double resolution_

protected

resolution_method_

ResolutionMethod resolution_method_

protected

resolution_type_

ResolutionType resolution_type_

protected

scan_direction_

ScanDirection scan_direction_

protected

scan_law_

ScanLaw scan_law_

protected

scan_rate_

double scan_rate_

protected

scan_time_

double scan_time_

protected

TOF_total_path_length_

double TOF_total_path_length_

protected

type_

AnalyzerType type_

protected