Extracts chromatographic peaks from a mass trace. More...
#include <OpenMS/FILTERING/DATAREDUCTION/ElutionPeakDetection.h>
Public Member Functions | |
| ElutionPeakDetection () | |
| Default Constructor. | |
| virtual | ~ElutionPeakDetection () |
| Destructor. | |
Main computation methods | |
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| |
| DoubleReal | chrom_fwhm_ |
| DoubleReal | chrom_peak_snr_ |
| DoubleReal | noise_threshold_int_ |
| DoubleReal | sample_rate_ |
| DoubleReal | min_fwhm_ |
| DoubleReal | max_fwhm_ |
| DoubleReal | min_trace_length_ |
| DoubleReal | max_trace_length_ |
| String | pw_filtering_ |
| bool | mt_snr_filtering_ |
| void | detectPeaks (MassTrace &, std::vector< MassTrace > &) |
| Extracts chromatographic peaks from a single MassTrace and stores the splits into a vector of new mass traces. | |
| void | detectPeaks (std::vector< MassTrace > &, std::vector< MassTrace > &) |
| Applies the aforementioned detection method on a series of mass traces as input. | |
| void | filterByPeakWidth (std::vector< MassTrace > &, std::vector< MassTrace > &) |
| DoubleReal | computeMassTraceNoise (const MassTrace &) |
| DoubleReal | computeMassTraceSNR (const MassTrace &) |
| DoubleReal | computeApexSNR (const MassTrace &) |
| void | findLocalExtrema (const MassTrace &, const Size &, std::vector< Size > &, std::vector< Size > &) |
| virtual void | updateMembers_ () |
| void | detectElutionPeaks_ (MassTrace &, std::vector< MassTrace > &) |
Detailed Description
Extracts chromatographic peaks from a mass trace.
Mass traces may consist of several consequitively (partly overlapping) eluting peaks, e.g., stemming from isomeric compounds with exactly the same mass but different retentional behaviour. This method first applies LOWESS smoothing on the mass trace's intensities, then detects local minima/maxima in order to separate the chromatographic peaks from each other. This results in a vector that gathers the splitted mass traces (see ElutionPeakDetection parameters).
Constructor & Destructor Documentation
Default Constructor.
| virtual ~ElutionPeakDetection | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| DoubleReal computeApexSNR | ( | const MassTrace & | ) |
| DoubleReal computeMassTraceNoise | ( | const MassTrace & | ) |
| DoubleReal computeMassTraceSNR | ( | const MassTrace & | ) |
Extracts chromatographic peaks from a single MassTrace and stores the splits into a vector of new mass traces.
Applies the aforementioned detection method on a series of mass traces as input.
| void findLocalExtrema | ( | const MassTrace & | , | |
| const Size & | , | |||
| std::vector< Size > & | , | |||
| std::vector< Size > & | ||||
| ) |
| virtual void updateMembers_ | ( | ) | [protected, virtual] |
Member Data Documentation
DoubleReal chrom_fwhm_ [private] |
DoubleReal chrom_peak_snr_ [private] |
DoubleReal max_fwhm_ [private] |
DoubleReal max_trace_length_ [private] |
DoubleReal min_fwhm_ [private] |
DoubleReal min_trace_length_ [private] |
bool mt_snr_filtering_ [private] |
DoubleReal noise_threshold_int_ [private] |
String pw_filtering_ [private] |
DoubleReal sample_rate_ [private] |
| OpenMS / TOPP release 1.10.0 | Documentation generated on Thu Mar 7 2013 09:42:53 using doxygen 1.7.1 |