protected override string buildIsosResultOutput(Core.IsosResult result) { var data = new List <string> { result.ScanSet.PrimaryScanNumber.ToString(), result.IsotopicProfile.ChargeState.ToString(), DblToString(result.IsotopicProfile.GetAbundance(), 4, true), // Fit score DblToString(result.IsotopicProfile.GetMZ(), 5), DblToString(result.IsotopicProfile.Score, 4), DblToString(result.IsotopicProfile.AverageMass, 5), DblToString(result.IsotopicProfile.MonoIsotopicMass, 5), DblToString(result.IsotopicProfile.MostAbundantIsotopeMass, 5), DblToString(result.IsotopicProfile.GetFWHM(), 4), DblToString(result.IsotopicProfile.GetSignalToNoise(), 2), DblToString(result.IsotopicProfile.GetMonoAbundance(), 4, true), DblToString(result.IsotopicProfile.GetMonoPlusTwoAbundance(), 4, true), DblToString(result.IsotopicProfile.OriginalIntensity, 4, true), result.IsotopicProfile.IsSaturatedAsNumericText, ResultValidators.ResultValidationUtils.GetStringFlagCode(result.Flags) }; // Uncomment to write out the fit_count_basis // data.Add(result.IsotopicProfile.ScoreCountBasis); // Number of points used for the fit score return(string.Join(Delimiter.ToString(), data)); }
protected override string buildIsosResultOutput(Core.IsosResult result) { Check.Require(result is O16O18IsosResult, "Cannot use this O16O18ResultExporter with this type of result: " + result); var o16o18result = (O16O18IsosResult)result; var sb = new StringBuilder(); sb.Append(o16o18result.ScanSet.PrimaryScanNumber); sb.Append(Delimiter); sb.Append(o16o18result.IsotopicProfile.ChargeState); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.GetAbundance(), 4, true)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.GetMZofMostAbundantPeak(), 5)); //traditionally, the m/z of the most abundant peak is reported. If you want the m/z of the mono peak, get the monoIsotopic mass sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.Score, 4)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.AverageMass, 5)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.MonoIsotopicMass, 5)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.MostAbundantIsotopeMass, 5)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.GetFWHM(), 4)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.GetSignalToNoise(), 2)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.IsotopicProfile.GetMonoAbundance(), 4, true)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.MonoPlus2Abundance, 4, true)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.MonoPlus4Abundance, 4, true)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.MonoMinus4Abundance, 4, true)); sb.Append(Delimiter); sb.Append(ResultValidators.ResultValidationUtils.GetStringFlagCode(o16o18result.Flags)); sb.Append(Delimiter); sb.Append(DblToString(o16o18result.InterferenceScore, 5)); return(sb.ToString()); }