MsXpS::libXpertMassCore::LowMassDeconvolverParameters Struct

Member Function Documentation

LowMassDeconvolverParameters::LowMassDeconvolverParameters()

Constructs a LowMassDeconvolverParameters empty instance.

LowMassDeconvolverParameters::LowMassDeconvolverParameters(int min_charge, int max_charge, double min_mass, double max_mass, double ppm_mass_tolerance, double min_intensity, int min_isotopic_cluster_matches, int max_isotopic_cluster_matches, int cluster_shape_centroid_count, const MsXpS::libXpertMassCore::Averagine &averagine, bool full_heavy_isotope_labelling, const QString &processing_details_log_file_path, double explained_intensity_threshold, double relative_cluster_shape_tolerance, double min_pearson_correlation_score)

Constructs a LowMassDeconvolverParameters instance with all the parameters.

• min_charge: minimum charge of the deconvolved peak
• max_charge: maximum charge of the deconvolved peak
• min_mass: minimum mass of the deconvolved peak
• max_mass: maximum mass of the deconvolved peak
• ppm_mass_tolerance: tolerance (in parts-per-million) for the mass matches
• min_intensity: minimum intensity of the deconvolved mass peak
• min_isotopic_cluster_matches: minimum count of matches to be obtained
• max_isotopic_cluster_matches: maximum count of matches that are monitored
• cluster_shape_centroid_count: the number of cluster centroids used to compute the relative intensity ratios;
• isotopic_data_file_path: file path to the isotopic data file
• processing_details_log_file_path: file path to which the processing details are logged
• averagine_formula_string: formula of the Averagine describing the average composition of the analytes
• explained_intensity_threshold: threshold below which matches between theoretical data and input mass spectral data are rejected
• relative_cluster_shape_tolerance: tolerance above which matches are rejected
• min_pearson_correlation_score: threshold below which matches are rejected

isotopic_data_file_path cannot be empty and must point to an existing and valid file. The isotopic data are loaded from file and a pointer to these is stored in the object.

averagine_formula_string must contain a valid formula, as it is validated against the isotopic data. The mass of the averagine formula (neutral formula) is calculated and stored in the object.

Any failure with these assumptions triggers a qFatal() call.

LowMassDeconvolverParameters::LowMassDeconvolverParameters(const MsXpS::libXpertMassCore::LowMassDeconvolverParameters &other)

Constructs an instance using other as a template.

void LowMassDeconvolverParameters::initialize(int min_charge, int max_charge, double min_mass, double max_mass, double ppm_mass_tolerance, double min_intensity, int min_isotopic_cluster_matches, int max_isotopic_cluster_matches, int cluster_shape_centroid_count, const MsXpS::libXpertMassCore::Averagine &the_averagine, bool full_heavy_isotope_labelling, const QString &processing_details_log_file_path, double explained_intensity_threshold, int relative_cluster_shape_tolerance, double min_pearson_correlation_score)

Initializes this instance using the parameters

• min_charge: minimum charge of the deconvolved peak
• max_charge: maximum charge of the deconvolved peak
• min_mass: minimum mass of the deconvolved peak
• max_mass: maximum mass of the deconvolved peak
• ppm_mass_tolerance: tolerance (in parts-per-million) for the mass matches
• min_intensity: minimum intensity of the deconvolved mass peak
• min_isotopic_cluster_matches: the minimum count of isotopic cluster matches
• max_isotopic_cluster_matches: the maximum count of isotopic cluster matches
• isotopic_data_file_path: file path to the isotopic data file
• processing_details_log_file_path: file path to which the processing details are logged
• averagine_formula_string: formula of the Averagine describing the average composition of the analytes
• explained_intensity_threshold: threshold below which matches between theoretical data and input mass spectral data are rejected
• relative_cluster_shape_tolerance: tolerance above which matches are rejected
• min_pearson_correlation_score: threshold below which matches are rejected

isotopic_data_file_path cannot be empty and must point to an existing and valid file. The isotopic data are loaded from file and a pointer to these is stored in the object.

averagine_formula_string must contain a valid formula, as it is validated against the isotopic data. The mass of the averagine formula (neutral formula) is calculated and stored in the object.

Any failure with these assumptions triggers a qFatal() call.

QString LowMassDeconvolverParameters::toString() const

Crafts a text string describing the parameters and returns it.

MsXpS::libXpertMassCore::LowMassDeconvolverParameters &LowMassDeconvolverParameters::operator=(const MsXpS::libXpertMassCore::LowMassDeconvolverParameters &other)

Initializes this instance using other as a template.

Returns a reference to this instance.