OpenMS
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clusters results from multiplex filtering More...
#include <OpenMS/FEATUREFINDER/MultiplexClustering.h>
Classes | |
class | MultiplexDistance |
scaled Euclidean distance for clustering More... | |
Public Types | |
typedef GridBasedCluster::Point | Point |
cluster centre, cluster bounding box, grid index More... | |
Public Types inherited from ProgressLogger | |
enum | LogType { CMD , GUI , NONE } |
Possible log types. More... | |
Public Member Functions | |
MultiplexClustering (const MSExperiment &exp_profile, const MSExperiment &exp_picked, const std::vector< std::vector< PeakPickerHiRes::PeakBoundary > > &boundaries, double rt_typical) | |
constructor More... | |
MultiplexClustering (const MSExperiment &exp, double mz_tolerance, bool mz_tolerance_unit, double rt_typical) | |
constructor More... | |
std::vector< std::map< int, GridBasedCluster > > | cluster (const std::vector< MultiplexFilteredMSExperiment > &filter_results) |
cluster filter results Data points are grouped into clusters. Each cluster contains data about one peptide multiplet. More... | |
Public Member Functions inherited from ProgressLogger | |
ProgressLogger () | |
Constructor. More... | |
virtual | ~ProgressLogger () |
Destructor. More... | |
ProgressLogger (const ProgressLogger &other) | |
Copy constructor. More... | |
ProgressLogger & | operator= (const ProgressLogger &other) |
Assignment Operator. More... | |
void | setLogType (LogType type) const |
Sets the progress log that should be used. The default type is NONE! More... | |
LogType | getLogType () const |
Returns the type of progress log being used. More... | |
void | setLogger (ProgressLoggerImpl *logger) |
Sets the logger to be used for progress logging. More... | |
void | startProgress (SignedSize begin, SignedSize end, const String &label) const |
Initializes the progress display. More... | |
void | setProgress (SignedSize value) const |
Sets the current progress. More... | |
void | endProgress (UInt64 bytes_processed=0) const |
void | nextProgress () const |
increment progress by 1 (according to range begin-end) More... | |
Private Attributes | |
std::vector< double > | grid_spacing_mz_ |
grid spacing for clustering More... | |
std::vector< double > | grid_spacing_rt_ |
double | rt_scaling_ |
scaling in y-direction for clustering More... | |
double | rt_typical_ |
typical retention time More... | |
Additional Inherited Members | |
Protected Attributes inherited from ProgressLogger | |
LogType | type_ |
time_t | last_invoke_ |
ProgressLoggerImpl * | current_logger_ |
Static Protected Attributes inherited from ProgressLogger | |
static int | recursion_depth_ |
clusters results from multiplex filtering
The multiplex filtering algorithm identified regions in the picked and profile data that correspond to peptide features. This clustering algorithm takes these filter results as input and groups data points that belong to the same peptide features. It makes use of the general purpose hierarchical clustering implementation LocalClustering.
typedef GridBasedCluster::Point Point |
cluster centre, cluster bounding box, grid index
MultiplexClustering | ( | const MSExperiment & | exp_profile, |
const MSExperiment & | exp_picked, | ||
const std::vector< std::vector< PeakPickerHiRes::PeakBoundary > > & | boundaries, | ||
double | rt_typical | ||
) |
constructor
exp_profile | experimental data in profile mode |
exp_picked | experimental data in centroid mode |
boundaries | peak boundaries for exp_picked |
rt_typical | elution time of a characteristic peptide in the sample |
Exception::IllegalArgument | if centroided data and the corresponding list of peak boundaries do not contain same number of spectra |
MultiplexClustering | ( | const MSExperiment & | exp, |
double | mz_tolerance, | ||
bool | mz_tolerance_unit, | ||
double | rt_typical | ||
) |
constructor
exp | experimental data in centroid mode |
mz_tolerance | margin in m/z with which the centres of the same peak in different spectra my shift (or 'jitter') |
mz_tolerance_unit | unit for mz_tolerance, ppm (true), Da (false) |
rt_typical | elution time of a characteristic peptide in the sample |
Exception::IllegalArgument | if centroided data and the corresponding list of peak boundaries do not contain same number of spectra |
std::vector<std::map<int,GridBasedCluster> > cluster | ( | const std::vector< MultiplexFilteredMSExperiment > & | filter_results | ) |
cluster filter results Data points are grouped into clusters. Each cluster contains data about one peptide multiplet.
filter_results | data points relevant for peptide multiplets i.e. output from multiplex filtering |
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private |
grid spacing for clustering
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private |
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private |
scaling in y-direction for clustering
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private |
typical retention time