Method for the assembly of mass traces belonging to the same isotope pattern, i.e., that are compatible in retention times, mass-to-charge ratios, and isotope abundances. More...
#include <OpenMS/FILTERING/DATAREDUCTION/FeatureFindingMetabo.h>
Public Member Functions | |
bool | operator() (MassTrace x, MassTrace y) const |
Method for the assembly of mass traces belonging to the same isotope pattern, i.e., that are compatible in retention times, mass-to-charge ratios, and isotope abundances.
In FeatureFindingMetabo, mass traces detected by the MassTraceDetection method and afterwards split into individual chromatographic peaks by the ElutionPeakDetection method are assembled to composite features if they are compatible with respect to RTs, m/z ratios, and isotopic intensities. To this end, feature hypotheses are formulated exhaustively based on the set of mass traces detected within a local RT and m/z region. These feature hypotheses are scored by their similarity to real metabolite isotope patterns. The score is derived from independent models for retention time shifts and m/z differences between isotopic mass traces. Hypotheses with correct or false isotopic abundances are distinguished by a SVM model. Mass traces that could not be assembled or low-intensity metabolites with only a monoisotopic mass trace to observe are left in the resulting FeatureMap as singletons with the undefined charge state of 0.
References MassTrace::getCentroidMZ().
OpenMS / TOPP release 2.0.0 | Documentation generated on Fri May 29 2015 17:20:35 using doxygen 1.8.9.1 |