<?xml version="1.0" encoding="utf-8"?>
<!DOCTYPE knimeNode PUBLIC "-//UNIKN//DTD KNIME Node 2.0//EN" "http://www.knime.org/Node.dtd">
<knimeNode icon="generic_node.png" type="Manipulator">
    <name>FeatureFinderCentroided</name>
    
    <shortDescription>
        Detects two-dimensional features in LC-MS data.
    </shortDescription>
    
    <fullDescription>
        <intro><p>Detects two-dimensional features in LC-MS data.</p>
		<p>
			<a href="http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderCentroided.html">Web Documentation for FeatureFinderCentroided</a>
		</p>

        </intro>
        
		<option name="version">Version of the tool that generated this parameters file.</option>
		<option name="log">Name of log file (created only when specified)</option>
		<option name="debug">Sets the debug level</option>
		<option name="threads">Sets the number of threads allowed to be used by the TOPP tool</option>
		<option name="no_progress">Disables progress logging to command line</option>
		<option name="force">Overwrite tool specific checks.</option>
		<option name="test">Enables the test mode (needed for internal use only)</option>
		<option name="debug">When debug mode is activated, several files with intermediate results are written to the folder 'debug' (do not use in parallel mode).</option>
		<option name="bins">Number of bins per dimension (RT and m/z). The higher this value, the more local the intensity significance score is.
This parameter should be decreased, if the algorithm is used on small regions of a map.</option>
		<option name="mz_tolerance">Tolerated m/z deviation of peaks belonging to the same mass trace.
It should be larger than the m/z resolution of the instrument.
This value must be smaller than that 1/charge_high!</option>
		<option name="min_spectra">Number of spectra that have to show a similar peak mass in a mass trace.</option>
		<option name="max_missing">Number of consecutive spectra where a high mass deviation or missing peak is acceptable.
This parameter should be well below 'min_spectra'!</option>
		<option name="slope_bound">The maximum slope of mass trace intensities when extending from the highest peak.
This parameter is important to seperate overlapping elution peaks.
It should be increased if feature elution profiles fluctuate a lot.</option>
		<option name="charge_low">Lowest charge to search for.</option>
		<option name="charge_high">Highest charge to search for.</option>
		<option name="mz_tolerance">Tolerated m/z deviation from the theoretical isotopic pattern.
It should be larger than the m/z resolution of the instrument.
This value must be smaller than that 1/charge_high!</option>
		<option name="intensity_percentage">Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity must be present.</option>
		<option name="intensity_percentage_optional">Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity can be missing.</option>
		<option name="optional_fit_improvement">Minimal percental improvement of isotope fit to allow leaving out an optional peak.</option>
		<option name="mass_window_width">Window width in Dalton for precalculation of estimated isotope distributions.</option>
		<option name="abundance_12C">Rel. abundance of the light carbon. Modify if labeled.</option>
		<option name="abundance_14N">Rel. abundance of the light nitrogen. Modify if labeled.</option>
		<option name="min_score">Minimum seed score a peak has to reach to be used as seed.
The seed score is the geometric mean of intensity score, mass trace score and isotope pattern score.
If your features show a large deviation from the averagene isotope distribution or from an gaussian elution profile, lower this score.</option>
		<option name="max_iterations">Maximum number of iterations of the fit.</option>
		<option name="min_score">Feature score threshold for a feature to be reported.
The feature score is the geometric mean of the average relative deviation and the correlation between the model and the observed peaks.</option>
		<option name="min_isotope_fit">Minimum isotope fit of the feature before model fitting.</option>
		<option name="min_trace_score">Trace score threshold.
Traces below this threshold are removed after the model fitting.
This parameter is important for features that overlap in m/z dimension.</option>
		<option name="min_rt_span">Minimum RT span in relation to extended area that has to remain after model fitting.</option>
		<option name="max_rt_span">Maximum RT span in relation to extended area that the model is allowed to have.</option>
		<option name="rt_shape">Choose model used for RT profile fitting. If set to symmetric a gauss shape is used, in case of asymmetric an EGH shape is used.</option>
		<option name="max_intersection">Maximum allowed intersection of features.</option>
		<option name="reported_mz">The mass type that is reported for features.
'maximum' returns the m/z value of the highest mass trace.
'average' returns the intensity-weighted average m/z value of all contained peaks.
'monoisotopic' returns the monoisotopic m/z value derived from the fitted isotope model.</option>
		<option name="rt_tolerance">Allowed RT deviation of seeds from the user-specified seed position.</option>
		<option name="mz_tolerance">Allowed m/z deviation of seeds from the user-specified seed position.</option>
		<option name="min_score">Overwrites 'seed:min_score' for user-specified seeds. The cutoff is typically a bit lower in this case.</option>
		<option name="pseudo_rt_shift">Pseudo RT shift used when .</option>

    </fullDescription>
    
    <ports>
		<inPort index="0" name="in [mzML]">input file [mzML]</inPort>
		<inPort index="1" name="seeds [featureXML]">User specified seed list [featureXML,opt.]</inPort>
		<outPort index="0" name="out [featureXML]">output file [featureXML]</outPort>
		<outPort index="1" name="out_mzq [mzq,Inactive]">Optional output file of MzQuantML. [mzq,Inactive]</outPort>
 </ports>
    <views>
        <view index="0" name="FeatureFinderCentroided Std Output">The text sent to standard out during the execution of FeatureFinderCentroided.</view>
        <view index="1" name="FeatureFinderCentroided Error Output">The text sent to standard error during the execution of FeatureFinderCentroided. (If it appears in gray, it's the output of a previously failing run which is preserved for your trouble shooting.)</view>
    </views>    
</knimeNode>
