Author image Alexandre Masselot
and 1 contributors


InSilicoSpectro::InSilico::ExpCalibrator - Calibrates a RetentionTimer predictor based on experimental data


  use InSilicoSpectro::InSilico::ExpCalibrator;

  # creates a calibrator
  my $ec = InSilicoSpectro::InSilico::ExpCalibrator->new(fitting=>'spline');

  # trains it from experimental data
  $ec->train( expdata=>[1310.00,1520.00],prdata=>[1314.05,1500.75], );


Calibrates retention time predictors. Based on the comparison between predicted and experimental data and the chosen method of fitting. It performs also some preprocessing on the given data.


my $ec=InSilicoSpectro::InSilico::ExpCalibrator->new($h)

$h contains a hash with parameters.


Trains the calibrator


Fits the input value according to the calibrator and returns the adjusted value


Preprocess the experimental data and filters outliers

$ec->set($name, $val)

Set an instance parameter.


Get an instance parameter.





Copyright (C) 2004-2005 Geneva Bioinformatics

This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version.

This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with this library; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA


Pablo Carbonell, Alexandre Masselot,