Static Public Member Functions | |
static Int | calculateDecompositionWeightsIsotopicPatterns (Size n_bins, const vector< double > &isotopic_intensities, const IsotopePatterns &patterns, MapRateToScoreType &map_rate_to_decomposition_weight, SIPPeptide &sip_peptide) |
> Perform the decomposition More... | |
static IsotopePatterns | calculateIsotopePatternsFor13CRange (const AASequence &peptide, Size additional_isotopes=5) |
static Size | getNumberOfLabelingElements (bool use_N15, const AASequence &peptide) |
static IsotopePatterns | calculateIsotopePatternsFor15NRange (const AASequence &peptide, Size additional_isotopes=5) |
static IsotopePatterns | calculateIsotopePatternsFor15NRangeOfAveraginePeptide (double mass) |
static IsotopePatterns | calculateIsotopePatternsFor13CRangeOfAveraginePeptide (double mass) |
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> Perform the decomposition
References SIPPeptide::charge, SIPPeptide::mass_diff, OpenMS::Math::mean(), SIPPeptide::mz_theo, SIPPeptide::reconstruction, SIPPeptide::reconstruction_monoistopic, SIPPeptide::RR, Peak1D::setIntensity(), Peak1D::setMZ(), and NonNegativeLeastSquaresSolver::solve().
Referenced by TOPPMetaProSIP::main_().
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> Given a peptide sequence calculate the theoretical isotopic patterns given all incorporations rate (13C Version) > extend isotopic patterns by additional_isotopes to collect other element higher isotopes at 100% incorporation
References AASequence::fromString(), IsotopeDistribution::getContainer(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), EmpiricalFormula::getIsotopeDistribution(), EmpiricalFormula::getNumberOf(), IsotopeDistribution::set(), Element::setIsotopeDistribution(), and AASequence::toUnmodifiedString().
Referenced by TOPPMetaProSIP::main_().
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> Given a peptide sequence calculate the theoretical isotopic patterns given all incorporations rate (15C Version) > extend isotopic patterns by additional_isotopes to collect other element higher isotopes at 100% incorporation
References AASequence::fromString(), IsotopeDistribution::getContainer(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), EmpiricalFormula::getIsotopeDistribution(), EmpiricalFormula::getNumberOf(), IsotopeDistribution::set(), Element::setIsotopeDistribution(), and AASequence::toUnmodifiedString().
Referenced by TOPPMetaProSIP::main_().
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References AASequence::fromString(), ElementDB::getElement(), AASequence::getFormula(), ElementDB::getInstance(), and AASequence::toUnmodifiedString().
Referenced by TOPPMetaProSIP::main_().
OpenMS / TOPP release 2.0.0 | Documentation generated on Tue Aug 25 2015 05:53:57 using doxygen 1.8.9.1 |