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Contains the libXpertMassCore math-related features. More...
| Header: | #include <Processing> |
| class | AbstractLowMassDeconvolver |
| struct | BinnedIsotopicCentroid |
| struct | ChargeSpecificFeature |
| class | CubicSplineModel |
| struct | DeconvolutedFeature |
| class | DeconvolutedMassIdMatcher |
| struct | DeconvolutedMassIdMatcherParameters |
| struct | FitQuality |
| class | HighResPeakPicker |
| struct | HighResPeakPickerParameters |
| struct | IsoMatch |
| class | LocalSignalToNoiseEstimator |
| class | LowMassDeconvolverFullLabelling |
| class | LowMassDeconvolverNoLabelling |
| struct | LowMassDeconvolverParameters |
| struct | SupportingIon |
| void | spline_bisection(const MsXpS::libXpertMassCore::Processing::CubicSplineModel &spline_model, const double mz_at_left, const double mz_at_right, double ¢er_peak_mz, double ¢er_peak_intensity, const double threshold = 1e-6) |
The AbstractLowMassDeconvolver class manages the deconvolution of low mass analytes mass spectra. More...
This struct describes a calculated isotopic cluster's centroid for a calculated isotopic cluster that was binned so as to remove hyperfine isotopic structure centroids that would be of no use during the matching of centroids with the input mass spectrum's centroids. More...
This struct holds the data describing an input mass spectrum's centroid with a given tested charge. More...
The CubicSplineModel struct provides a cubic spline model of a mass spectrometric data peak. More...
This struct holds the data about an analyte's neutral mass and intensity as defined by the deconvolution of one or more isotopic clusters representing different ionization levels of the same analyte. More...
The DeconvolutedMassIdMatcher class provides the mechanics that performs matches between analyte IDs and chemical formulas provided in a dictionary file. More...
The DeconvolutedMassIdMatcherParameters structure holds all the parameters required to configure a DeconvolutedMassIdMatcher instance. More...
This struct holds the metric data about the matches between the calculated isotopic cluster's centroids and those from the input centroided mass spectrum. This struct is mainly for use in the reporting to the user. More...
Provides a peak picking feature for data acquired on high resolving power instruments. More...
Provides parameters for the HighResPeakPicker peak picking feature. More...
The IsoMatch struct describes a match between a theoretical isotopic cluster centroid and a centroid of the input centroided mass spectrum (observed). More...
The LocalSignalToNoiseEstimator class encapsulates all the features required to compute a signal-to-noise ratio value for each point in a trace. More...
The LowMassDeconvolverFullLabelling class manages the deconvolution of low mass analytes mass spectra. More...
The LowMassDeconvolverNoLabelling class manages the deconvolution of low mass analytes mass spectra. More...
The LowMassDeconvolverParameters struct encapsulates all the parameters needed to configure the low mass deconvolving process. More...
The SupportingIon struct encapsulates an input mass spectrum's monoisotopic centroid of a cluster that was succesfully matched to a corresponding calculated cluster. More...
Calculates the maximum intensity point by evaluating the spline's first derivative.