Example #1
0
        private SilacCompoundInfo GetSilacCompoundInfo(IPeptideInfo peptideInfo)
        {
            SilacCompoundInfo sci = _sciBuilder.Build(peptideInfo);

            sci.Light.Profile = profileBuilder.GetProfile(sci.Light.Composition, sci.Light.Charge, 0.0001);
            sci.Heavy.Profile = profileBuilder.GetProfile(sci.Heavy.Composition, sci.Heavy.Charge, 0.0001);
            return(sci);
        }
Example #2
0
        public AtomComposition GetAtomComposition(IPeptideInfo compoundInfo)
        {
            var result = new AtomComposition("");

            result.Add(this.aas.GetPeptideAtomComposition(compoundInfo.Sequence, ""));
            result.Add(this.nTerm);
            result.Add(this.cTerm);
            return(result);
        }
        public SilacCompoundInfo Build(IPeptideInfo peptideInfo)
        {
            var cis = new List <CompoundInfo>();

            double sampleMz = this.silacFile.SampleCalculator.GetMz(peptideInfo.Sequence, peptideInfo.Charge);

            AtomComposition sampleAtomComposition = this.silacFile.SampleAtomCompositionCalculator.GetAtomComposition(peptideInfo);

            cis.Add(new CompoundInfo(true, sampleMz, sampleAtomComposition, peptideInfo.Charge));

            double refMz = this.silacFile.ReferenceCalculator.GetMz(peptideInfo.Sequence, peptideInfo.Charge);

            AtomComposition refAtomComposition = this.silacFile.ReferenceAtomCompositionCalculator.GetAtomComposition(peptideInfo);

            cis.Add(new CompoundInfo(false, refMz, refAtomComposition, peptideInfo.Charge));

            //sort by ascending compoundMz
            cis.Sort();

            return(new SilacCompoundInfo(cis[0], cis[1]));
        }