This class is used to encapsulate a complete NIST .msp, SpectraST .sptxt or X!Hunter ASL MGF file. More...

#include <ms_spectral_lib_file.hpp>

Inheritance diagram for ms_spectral_lib_file:

Collaboration diagram for ms_spectral_lib_file:

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Public Member Functions
	ms_spectral_lib_file (const char fileName, const char regexForAccession, const char *cdbFileName, const std::map< std::string, std::string > &modificationAliases)
	Constructor just for C++, accepting a list of modification aliases.

	ms_spectral_lib_file (const char fileName, const char regexForAccession, const char *cdbFileName=0)
	Constructor.

	~ms_spectral_lib_file ()
	Destructor.

void	appendErrors (const ms_errors &src)
	Copies all errors from another instance and appends them at the end of own list.

void	clearAllErrors ()
	Remove all errors from the current list of errors.

void	copyFrom (const ms_errors *right)
	Use this member to make a copy of another instance.

std::vector< int >	findEntries (const char sequence, const char checksum=0, const char accession=0, const char mods=0) const
	Returns a list of entries that match the parameters.

std::string	getAccessionFromNumber (const int number) const
	Returns the accession given the offset into the file.

std::vector< std::string >	getAllMods () const
	Returns the complete list of mods named in the file.

std::string	getChecksumFromNumber (const int number) const
	Returns the spectrum checksum given the offset into the file.

ms_spectral_lib_entry	getEntryFromNumber (const int number) const
	Returns the individual spectrum from the msp file.

std::vector< std::string >	getEntryFromNumberAsText (const int number) const
	Returns the individual spectrum from the msp file as a vector of strings.

const ms_errs *	getErrorHandler () const
	Retrive the error object using this function to get access to all errors and error parameters.

std::string	getFileName () const
	Returns the full file path passed to the constructor.

ms_spectral_lib::FILE_FORMAT	getFormat () const
	Returns the format of the file specified in the constructor.

int	getLastError () const
	Return the error description of the last error that occurred.

std::string	getLastErrorString () const
	Return the error description of the last error that occurred.

std::string	getModsFromNumber (const int number) const
	Returns the mods given the offset into the file.

int	getNumEntries () const
	Returns the number of spectra in the msp file.

int	getNumResidues () const
	Returns the number of residues in the msp file.

int	getPrecursorChargeFromNumber (const int number) const
	Returns the precursor charge given the offset into the file.

double	getPrecursorMZFromNumber (const int number) const
	Returns the precursor m/z value given the offset into the file.

long	getQmatch (double minMz, double maxMz) const
	Return the number of spectra in the library with a precursor mass within the passed m/z range.

std::string	getSequenceFromNumber (const int number) const
	Returns the spectrum peptide sequence given the offset into the file.

std::string	getStatsInformation () const
	Returns some unstructured text giving some statistics for the file.

bool	isValid () const
	Call this function to determine if there have been any errors.

bool	saveAs (const char fileName, const bool replaceProteinName=true, ms_spectral_lib::FILE_FORMAT fileFormat=ms_spectral_lib::FORMAT_NIST_MSP, const int startNumber=1, const int endNumber=-1, const ms_spectral_lib_entry::WHAT_TO_ANNOTATE whatToAnnotate=ms_spectral_lib_entry::ANNOTATE_REPLACE_QUESTION_MARKS, const double annotateTol=0.6, const char annotateTolu="Da", const ms_umod_configfile *unimod=0) const
	Save a copy of the file in the specified format.

bool	verifyThatModsAreInUnimod (const ms_umod_configfile &unimod)
	The modifications listed should all be in the passed unimod file.

Detailed Description

This class is used to encapsulate a complete NIST .msp, SpectraST .sptxt or X!Hunter ASL MGF file.

Support for spectral library searches was added in Mascot Server 2.6 and Mascot Parser 2.6. Although external NIST software is used for the spectral library search itself, there is a requirement to process the msp and SpectraST files which are plain text.

This class is used to open an msp file, and an individual entries can be obtained using ms_spectral_lib_file::getEntryFromNumber

The format of the msp file is multiple lines, each with a [param][colon][space][value]. For example,

Name: AAAAAAAAAAAAAAAGAGAGAK/3
MW: 1598.861
Comment: Spec=Consensus Pep=Tryp 
Num peaks: 150

followed by, in this case, 150 lines of peak data, followed by a blank line.

The format is defined here.

The SpectraST files (.sptxt) have minor differences, for example additional lines and a different format for the peak list. See saveAs() for details.

The X!Hunter ASL MGF format is described here.

See Spectral libraries for related information.

Constructor & Destructor Documentation

◆ ms_spectral_lib_file() [1/2]

ms_spectral_lib_file	(	const char *	fileName,
		const char *	regexForAccession,
		const char *	cdbFileName = `0`
	)

Constructor.

Commonly used constructor.

The use of a cdb index file is optional. If one is specified in the constructor, and the file doesn't exist, or is incompatible, then the whole spectral library will be read and the index (re-) created during this constructor call. If no cdbFileName is specified, then the spectral library file will be opened, but only read on demand. For example, calling getNumEntries() obviously requires the whole file to be read, but calling getEntryFromNumber(1) only requires the first entry to be read.

The cdb index contains a lookup for the accessions found in the spectral library, and so is dependent on the regexForAccession. This means that if you try and create a ms_spectral_lib_file with a different regular expression, then the cdb file will be automatically re-created.

Parameters

fileName	is the full path to the spectral library file
regexForAccession	is the regular expression used to extract the accession from the protein description. If a regular expression is not defined, then it is not possible to search for or return an accession. If the regexForAccession is of the incorrect format, then ms_errs::ERR_MSP_COMPILE_PARSE_RULE errors will be raised.
cdbFileName	is the full path to the cdb index file for the library file.

◆ ms_spectral_lib_file() [2/2]

ms_spectral_lib_file	(	const char *	fileName,
		const char *	regexForAccession,
		const char *	cdbFileName,
		const std::map< std::string, std::string > &	modificationAliases
	)

Constructor just for C++, accepting a list of modification aliases.

Constructor for C++

The use of a cdb index file is optional. If one is specified in the constructor, and the file doesn't exist, or is incompatible, then the whole spectral library will be read and the index (re-) created during this constructor call. If no cdbFileName is specified, then the spectral library file will be opened, but only read on demand. For example, calling getNumEntries() obviously requires the whole file to be read, but calling getEntryFromNumber(1) only requires the first entry to be read.

The cdb index contains a lookup for the accessions found in the spectral library, and so is dependent on the regexForAccession. This means that if you try and create a ms_spectral_lib_file with a different regular expression, then the cdb file will be automatically re-created.

Parameters

fileName	is the full path to the spectral library file
regexForAccession	is the regular expression used to extract the accession from the protein description. If a regular expression is not defined, then it is not possible to search for or return an accession. If the regexForAccession is of the incorrect format, then ms_errs::ERR_MSP_COMPILE_PARSE_RULE errors will be raised.
cdbFileName	is the full path to the cdb index file for the library file.
modificationAliases	are a map of modification aliases, such as "CAM" => "Carbamidomethyl". In Mascot Server, these are read from the `library_mod_aliases` file. The modification aliases are used in the created CDB file and when saveAs() is called.

Member Function Documentation

◆ appendErrors()

void appendErrors ( const ms_errors & src )

inherited

Copies all errors from another instance and appends them at the end of own list.

Parameters

src	The object to copy the errors across from. See Maintaining object references: two rules of thumb.

◆ clearAllErrors()

void clearAllErrors ( )

inherited

Remove all errors from the current list of errors.

The list of 'errors' can include fatal errors, warning messages, information messages and different levels of debugging messages.

All messages are accumulated into a list in this object, until clearAllErrors() is called.

See Error Handling.

See also: isValid(), getLastError(), getLastErrorString(), getErrorHandler()

Examples: common_error.cpp, resfile_error.cpp, and resfile_summary.cpp.

◆ copyFrom()

void copyFrom ( const ms_errors * right )

inherited

Use this member to make a copy of another instance.

Parameters

right is the source to initialise from

◆ findEntries()

std::vector< int > findEntries	(	const char *	sequence,
		const char *	checksum = `0`,
		const char *	accession = `0`,
		const char *	mods = `0`
	)		const

Returns a list of entries that match the parameters.

The library may contain multiple spectra for the same sequence and/or multiple spectra with the same checksum.

The function 'ands' all the parameters, so if sequence, checksum, accession and mods are all supplied, it will only return spectra which match all four parameters.

If a cdb index file has been created, then the lookup will be fast because an index is saved in the cdb file.

Use getEntryFromNumber() with each value from the returned list to get the relevant ms_spectral_lib_entry objects.

See also: ms_peptidesummary::getLibraryEntryId

Example code:

matrix_science::ms_peptidesummary pepsum(...);
std::vector<int> dbIdx, offset;
std::vector<std::string> checksum, mods;
pepsum.getLibraryEntryId(query, p, dbIdx, offset, checksum, mods);
 
if (!dbIdx.empty()) {
    matrix_science::ms_peptide *pep;
    if (pepsum.getPeptide(query, 1, pep)) {
        std::vector<int> found = SLFile.findEntries(pep->getPeptideStr().c_str(), checksum[0].c_str(), 0, mods[0].c_str());
 
        // If the spectral library file has not changed since the search
        // was run then the 'offset' value[s] obtained from the results 
        // file will be the same as those returned from the findEntries call.
        // However, if the spectral library file has changed since the 
        // search was run, but the original spectrum is still present in the
        // updated spectral library file, but at a different offset, 
        // then it will be successfully returned using this
        // ms_spectral_lib_file::findEntries() call
 
        // Now, get the entry for each one (normally only one)
        SLFile.getEntryFromNumber(found[x]);
    }
}

Parameters

sequence	is the peptide sequence to find. It should just contain upper case A-Z
checksum	is the string that would be returned by ms_spectral_lib_entry::getPeakListChecksum()
accession	is matched to the accession retrieved from the Protein= entry in the comment line. The accession is extracted from the protein using the regular expression passed to the constructor
mods	is in the form exactly as in the spectral library file and as described in ms_spectral_lib_entry::getMods

Returns: a vector of 'numbers'. See Using STL vector classes vectori, vectord and VectorString in Perl, Java, Python and C#.

◆ getAccessionFromNumber()

std::string getAccessionFromNumber ( const int number ) const

Returns the accession given the offset into the file.

The accession retrived from the Protein= entry in the comment line. The accession is extracted from the protein using the regular expression passed to the ructor The number supplied has no relation to spectrum id returned by mspepsearch.exe and is normally obtained using findEntries()

Parameters

number must be in the range of 1..getNumEntries()

Returns: accession for the spectrum number passed in parameter

◆ getAllMods()

std::vector< std::string > getAllMods ( ) const

Returns the complete list of mods named in the file.

The order of the names is just the order that they appear in the file and there will be no duplicate names.

See ms_spectral_lib_entry::getMods for a description of the format in the msp file

See Using STL vector classes vectori, vectord and VectorString in Perl, Java, Python and C#

Returns: the list of modification names

◆ getChecksumFromNumber()

std::string getChecksumFromNumber ( const int number ) const

Returns the spectrum checksum given the offset into the file.

The number supplied has no relation to spectrum id returned by mspepsearch.exe and is normally obtained using findEntries()

Parameters

number must be in the range of 1..getNumEntries()

Returns: checksum for the spectrum number passed in parameter

◆ getEntryFromNumber()

ms_spectral_lib_entry getEntryFromNumber ( const int number ) const

Returns the individual spectrum from the msp file.

The number supplied has no relation to spectrum id returned by mspepsearch.exe. Either iterate through the whole file, using number = 1..getNumEntries() or use findEntries() to get the number.

If the function fails to load the entry, then a fatal error: ms_errs::ERR_MSP_NIST_FAILED_TO_LOAD_ENTRY or ms_errs::ERR_MSP_NIST_INDEX_OUT_OF_RANGE is set in the returned ms_spectral_lib_entry object. Call ms_spectral_lib_entry::isValid() on the returned object to determine if it is safe to use it.

◆ getEntryFromNumberAsText()

std::vector< std::string > getEntryFromNumberAsText ( const int number ) const

Returns the individual spectrum from the msp file as a vector of strings.

The number supplied has no relation to spectrum id returned by mspepsearch.exe. Either iterate through the whole file, using number = 1..getNumEntries() or use findEntries() to get the number.

If the function fails to load the entry, then a fatal error: ms_errs::ERR_MSP_NIST_FAILED_TO_LOAD_ENTRY or ms_errs::ERR_MSP_NIST_INDEX_OUT_OF_RANGE is set in this object. Call isValid() to determine if it is safe to use the returned vector of strings.

◆ getErrorHandler()

const ms_errs * getErrorHandler ( ) const

inherited

Retrive the error object using this function to get access to all errors and error parameters.

See Error Handling.

Returns: Constant pointer to the error handler

See also: isValid(), getLastError(), getLastErrorString(), clearAllErrors(), getErrorHandler()

Examples: common_error.cpp, and http_helper_getstring.cpp.

◆ getFileName()

std::string getFileName ( ) const

Returns the full file path passed to the constructor.

Returns: the file path.

◆ getFormat()

ms_spectral_lib::FILE_FORMAT getFormat ( ) const

Returns the format of the file specified in the constructor.

The file format of the file specified in the constructor is auto detected

Returns: the auto detected file format

◆ getLastError()

int getLastError ( ) const

inherited

Return the error description of the last error that occurred.

All errors are accumulated into a list in this object, until clearAllErrors() is called. This function returns the last error that occurred.

See Error Handling.

See also: isValid(), getLastErrorString(), clearAllErrors(), getErrorHandler()

Returns: the error number of the last error, or 0 if there have been no errors.

◆ getLastErrorString()

std::string getLastErrorString ( ) const

inherited

Return the error description of the last error that occurred.

All errors are accumulated into a list in this object, until clearAllErrors() is called. This function returns the last error that occurred.

Returns: Most recent error, warning, information or debug message

See Error Handling.

See also: isValid(), getLastError(), clearAllErrors(), getErrorHandler()

Examples: common_error.cpp, config_enzymes.cpp, config_fragrules.cpp, config_license.cpp, config_mascotdat.cpp, config_masses.cpp, config_modfile.cpp, config_procs.cpp, config_quantitation.cpp, config_taxonomy.cpp, http_helper_getstring.cpp, and tools_aahelper.cpp.

◆ getModsFromNumber()

std::string getModsFromNumber ( const int number ) const

Returns the mods given the offset into the file.

The number supplied has no relation to spectrum id returned by mspepsearch.exe and is normally obtained using findEntries()

See ms_spectral_lib_entry::getMods for a description of the format in the msp file

Parameters

number must be in the range of 1..getNumEntries()

Returns: mods for the spectrum number passed in parameter

◆ getNumEntries()

int getNumEntries ( ) const

Returns the number of spectra in the msp file.

This value is retrieved from the cdb file if possible, or if no cdb file is specified, then the whole msp file will have to be parsed.

Returns: the number of spectra in the file.

◆ getNumResidues()

int getNumResidues ( ) const

Returns the number of residues in the msp file.

This value is retrieved from the cdb file if possible, or if no cdb file is specified, then the whole msp file will have to be parsed.

This is a slightly confusing number! It is the count of all of the residues in each sequence in the library. Just used because at the end of each Mascot search, we report the number of sequences and residues searched.

Returns: the number of residues in the file.

◆ getPrecursorChargeFromNumber()

int getPrecursorChargeFromNumber ( const int number ) const

Returns the precursor charge given the offset into the file.

For MSP files, the charge is taken from the Name: line

Parameters

number must be in the range of 1..getNumEntries()

Returns: the precursor charge for the spectrum

◆ getPrecursorMZFromNumber()

double getPrecursorMZFromNumber ( const int number ) const

Returns the precursor m/z value given the offset into the file.

There are several possible values in the Comment line to use for the precursor mz: Parent=865.409, Mz_exact=865.4092, Mz_av=865.898

This function returns the Mz_exact value if it exists, otherwise it returns the Parent= value.

In .sptxt files, there is also a separate PrecursorMZ: line, but this is currently not used.

◆ getQmatch()

long getQmatch	(	double	minMz,
		double	maxMz
	)		const

Return the number of spectra in the library with a precursor mass within the passed m/z range.

This function calls getPrecursorMZFromNumber() to find the number of matches within a precursor mass range.

Parameters

minMz	Is the lower limit to consider
maxMz	Is the upper limit to consider

Returns: the number of entries in the library with a precursor mass between minMz and maxMz

◆ getSequenceFromNumber()

std::string getSequenceFromNumber ( const int number ) const

Returns the spectrum peptide sequence given the offset into the file.

The number supplied has no relation to spectrum id returned by mspepsearch.exe and is normally obtained using findEntries()

Parameters

number must be in the range of 1..getNumEntries()

Returns: sequence for the spectrum number passed in parameter

◆ getStatsInformation()

std::string getStatsInformation ( ) const

Returns some unstructured text giving some statistics for the file.

Returns: a free form multi-line text string

◆ isValid()

bool isValid ( ) const

inherited

Call this function to determine if there have been any errors.

This will return true unless there have been any fatal errors.

See Error Handling.

Returns: True if no fatal error occured

See also: getLastError(), getLastErrorString(), clearAllErrors(), getErrorHandler()

Examples: common_error.cpp, config_enzymes.cpp, config_fragrules.cpp, config_license.cpp, config_mascotdat.cpp, config_masses.cpp, config_modfile.cpp, config_procs.cpp, config_quantitation.cpp, config_taxonomy.cpp, http_helper_getstring.cpp, peptide_list.cpp, repeat_search.cpp, resfile_error.cpp, resfile_info.cpp, resfile_input.cpp, resfile_params.cpp, resfile_summary.cpp, and tools_aahelper.cpp.

◆ saveAs()

bool saveAs	(	const char *	fileName,
		const bool	replaceProteinName = `true`,
		ms_spectral_lib::FILE_FORMAT	fileFormat = `ms_spectral_lib::FORMAT_NIST_MSP`,
		const int	startNumber = `1`,
		const int	endNumber = `-1`,
		const ms_spectral_lib_entry::WHAT_TO_ANNOTATE	whatToAnnotate = `ms_spectral_lib_entry::ANNOTATE_REPLACE_QUESTION_MARKS`,
		const double	annotateTol = `0.6`,
		const char *	annotateTolu = `"Da"`,
		const ms_umod_configfile *	unimod = `0`
	)		const

Save a copy of the file in the specified format.

SpectraST format files can be converted to files that will be read by NIST tools using this function

SpectraST and NIST (MSP) files differ in the following ways:

SpectraST files commonly have comments at the top. These are never written if the format is FORMAT_NIST_MSP
MSP files have the line: "Num peaks:" while SpectraST files have the line "NumPeaks:"
The peak list, following the "Num peaks:" or "NumPeaks:" in each entry has a different format
- MSP files have 3 columns. The first column for m/z, the second for intensity and the third, in double quotes, is used for quoted annotations.
- SpectraST files have 4 columns. The first two are idenctical to MSP files, but there are then two further columns for peak annotations that are unquoted.

Parameters

fileName	is the file to write to
replaceProteinName	specifies if the Protein="..." field in the comment section should be replaced with Protein="[1..n]:checksum" where 1..n is just the spectrum number offset in the file, and can be used with the getEntryFromNumber() function checksum is the checksum of the spectrum as returned by ms_spectral_lib_entry::getPeakListChecksum
fileFormat	specifies the format as described above
startNumber	is the (index) number of the first spectrum to be saved. and should be in the range 1..getNumEntries(). The default value is 1
endNumber	is the (index) number of the last spectrum to be saved. and should be greater that startNumber and in the range 1..getNumEntries(). A value of -1 (the default) is used to specify that it should go the end of the file.
whatToAnnotate	is used to specify whether existing annotation should be replaced.
annotateTol	is the value in the units specified, for matching to the calculated data. Only peaks within this tolerance will be annotated. Other peaks will be annotated with a "?"
annotateTolu	must be "Da", "mmu" or "ppm".
unimod	is required if any entry has any modifications that are just specified by name. Otherwise, there is no way to calculate the fragment ion masses.

Returns: true if the file can be saved, false otherwise.

◆ verifyThatModsAreInUnimod()

bool verifyThatModsAreInUnimod ( const ms_umod_configfile & unimod )

The modifications listed should all be in the passed unimod file.

If any mods are not found, then a warning ms_errs::ERR_MSP_NIST_MODIFICATION_NOT_FOUND is added

Parameters

unimod is a reference to the unimod file

Returns: true if all modifications are listed in the passed unimod list

The documentation for this class was generated from the following files:

ms_spectral_lib_file.hpp
ms_spectral_lib_file.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ms_spectral_lib_file() [1/2]

◆ ms_spectral_lib_file() [2/2]

Member Function Documentation

◆ appendErrors()

◆ clearAllErrors()

◆ copyFrom()

◆ findEntries()

◆ getAccessionFromNumber()

◆ getAllMods()

◆ getChecksumFromNumber()

◆ getEntryFromNumber()

◆ getEntryFromNumberAsText()

◆ getErrorHandler()

◆ getFileName()

◆ getFormat()

◆ getLastError()

◆ getLastErrorString()

◆ getModsFromNumber()

◆ getNumEntries()

◆ getNumResidues()

◆ getPrecursorChargeFromNumber()

◆ getPrecursorMZFromNumber()

◆ getQmatch()

◆ getSequenceFromNumber()

◆ getStatsInformation()

◆ isValid()

◆ saveAs()

◆ verifyThatModsAreInUnimod()