A RT Profile fitter using an Exponential Gaussian Hybrid background model. More...
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/EGHTraceFitter.h>
Classes | |
class | EGHTraceFunctor |
Public Member Functions | |
EGHTraceFitter () | |
EGHTraceFitter (const EGHTraceFitter &other) | |
EGHTraceFitter & | operator= (const EGHTraceFitter &source) |
virtual | ~EGHTraceFitter () |
void | fit (FeatureFinderAlgorithmPickedHelperStructs::MassTraces &traces) |
double | getLowerRTBound () const |
double | getTau () const |
double | getUpperRTBound () const |
double | getHeight () const |
double | getSigma () const |
double | getCenter () const |
bool | checkMaximalRTSpan (const double max_rt_span) |
bool | checkMinimalRTSpan (const std::pair< double, double > &rt_bounds, const double min_rt_span) |
double | getValue (double rt) const |
double | getArea () |
double | getFWHM () const |
String | getGnuplotFormula (const FeatureFinderAlgorithmPickedHelperStructs::MassTrace &trace, const char function_name, const double baseline, const double rt_shift) |
Public Member Functions inherited from TraceFitter | |
TraceFitter () | |
default constructor More... | |
TraceFitter (const TraceFitter &source) | |
copy constructor More... | |
virtual TraceFitter & | operator= (const TraceFitter &source) |
assignment operator More... | |
virtual | ~TraceFitter () |
destructor More... | |
double | computeTheoretical (const FeatureFinderAlgorithmPickedHelperStructs::MassTrace &trace, Size k) |
Public Member Functions inherited from DefaultParamHandler | |
DefaultParamHandler (const String &name) | |
Constructor with name that is displayed in error messages. More... | |
DefaultParamHandler (const DefaultParamHandler &rhs) | |
Copy constructor. More... | |
virtual | ~DefaultParamHandler () |
Destructor. More... | |
virtual DefaultParamHandler & | operator= (const DefaultParamHandler &rhs) |
Assignment operator. More... | |
virtual bool | operator== (const DefaultParamHandler &rhs) const |
Equality operator. More... | |
void | setParameters (const Param ¶m) |
Sets the parameters. More... | |
const Param & | getParameters () const |
Non-mutable access to the parameters. More... | |
const Param & | getDefaults () const |
Non-mutable access to the default parameters. More... | |
const String & | getName () const |
Non-mutable access to the name. More... | |
void | setName (const String &name) |
Mutable access to the name. More... | |
const std::vector< String > & | getSubsections () const |
Non-mutable access to the registered subsections. More... | |
Protected Member Functions | |
std::pair< double, double > | getAlphaBoundaries_ (const double alpha) const |
Return an ordered pair of the positions where the EGH reaches a height of alpha * height of the EGH. More... | |
void | getOptimizedParameters_ (const Eigen::VectorXd &x_init) |
void | setInitialParameters_ (FeatureFinderAlgorithmPickedHelperStructs::MassTraces &traces) |
virtual void | updateMembers_ () |
This method is used to update extra member variables at the end of the setParameters() method. More... | |
Protected Member Functions inherited from TraceFitter | |
void | optimize_ (Eigen::VectorXd &x_init, GenericFunctor &functor) |
Protected Member Functions inherited from DefaultParamHandler | |
void | defaultsToParam_ () |
Updates the parameters after the defaults have been set in the constructor. More... | |
Protected Attributes | |
double | apex_rt_ |
double | height_ |
double | sigma_ |
double | tau_ |
std::pair< double, double > | sigma_5_bound_ |
double | region_rt_span_ |
Protected Attributes inherited from TraceFitter | |
SignedSize | max_iterations_ |
Maximum number of iterations. More... | |
bool | weighted_ |
Whether to weight mass traces by theoretical intensity during the optimization. More... | |
Protected Attributes inherited from DefaultParamHandler | |
Param | param_ |
Container for current parameters. More... | |
Param | defaults_ |
Container for default parameters. This member should be filled in the constructor of derived classes! More... | |
std::vector< String > | subsections_ |
Container for registered subsections. This member should be filled in the constructor of derived classes! More... | |
String | error_name_ |
Name that is displayed in error messages during the parameter checking. More... | |
bool | check_defaults_ |
If this member is set to false no checking if parameters in done;. More... | |
bool | warn_empty_defaults_ |
If this member is set to false no warning is emitted when defaults are empty;. More... | |
Static Protected Attributes | |
static const double | EPSILON_COEFS_ [] |
Coefficients to calculate the proportionality factor for the peak area. More... | |
static const Size | NUM_PARAMS_ |
A RT Profile fitter using an Exponential Gaussian Hybrid background model.
Lan K, Jorgenson JW. A hybrid of exponential and gaussian functions as a simple model of asymmetric chromatographic peaks. Journal of Chromatography A. 915 (1-2)p. 1-13. Available at: http://linkinghub.elsevier.com/retrieve/pii/S0021967301005945
Parameters of this class are:Name | Type | Default | Restrictions | Description |
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max_iteration | int | 500 | Maximum number of iterations used by the Levenberg-Marquardt algorithm. | |
weighted | string | false | true, false | Weight mass traces according to their theoretical intensities. |
EGHTraceFitter | ( | ) |
EGHTraceFitter | ( | const EGHTraceFitter & | other | ) |
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Checks if the fitted model is not to big
max_rt_span | Maximum RT span in relation to extended area that the model is allowed to have |
Implements TraceFitter.
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Checks if the fitted model fills out at least 'min_rt_span' of the RT span
rt_bounds | RT boundaries of the fitted model |
min_rt_span | Minimum RT span in relation to extended area that has to remain after model fitting |
Implements TraceFitter.
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virtual |
Main method of the TraceFitter which triggers the actual fitting.
Implements TraceFitter.
Return an ordered pair of the positions where the EGH reaches a height of alpha * height of the EGH.
alpha | The alpha at which the boundaries should be computed |
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Returns the peak area of the fitted model
Implements TraceFitter.
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Returns the center position of the fitted model
Implements TraceFitter.
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Returns the mass trace width at half max (FWHM)
Implements TraceFitter.
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Returns a textual representation of the fitted model function, that can be plotted using Gnuplot
trace | The mass trace that should be plotted |
function_name | The name of the function (e.g. f(x) -> function_name = f) |
baseline | The intensity of the baseline |
rt_shift | A shift value, that allows to plot all RT profiles side by side, even if they would overlap in reality. This should be 0 for the first mass trace and increase by a fixed value for each mass trace. |
Implements TraceFitter.
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Returns the height of the fitted model
Implements TraceFitter.
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Returns the lower bound of the fitted RT model
Implements TraceFitter.
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Updates all member variables to the fitted values stored in the solver.
s | The solver containing the fitted parameter values. |
Implements TraceFitter.
double getSigma | ( | ) | const |
double getTau | ( | ) | const |
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Returns the upper bound of the fitted RT model
Implements TraceFitter.
Evaluate the fitted model at a time point
Implements TraceFitter.
EGHTraceFitter& operator= | ( | const EGHTraceFitter & | source | ) |
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This method is used to update extra member variables at the end of the setParameters() method.
Also call it at the end of the derived classes' copy constructor and assignment operator.
The default implementation is empty.
Reimplemented from TraceFitter.
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Coefficients to calculate the proportionality factor for the peak area.
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OpenMS / TOPP release 2.3.0 | Documentation generated on Tue Jan 9 2018 18:22:08 using doxygen 1.8.13 |