NAME

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

SYNOPSIS

  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], );

DESCRIPTION

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.

METHODS

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

$h contains a hash with parameters.

$ec->train($h)

Trains the calibrator

$fval=$ec->fit($val)

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

$ec->preprocess($h)

Preprocess the experimental data and filters outliers

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

Set an instance parameter.

$ec->get($name)

Get an instance parameter.

EXAMPLES

COPYRIGHT

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

AUTHORS

Pablo Carbonell, Alexandre Masselot, www.genebio.com