public void test1(string settingsFileName)
{
var methodName = MethodBase.GetCurrentMethod().Name;
var deconToolsParamFile = Test.GetTestFile(methodName, settingsFileName);
Console.WriteLine("Reading " + deconToolsParamFile.FullName);
var loader = new DeconToolsFilterLoader(deconToolsParamFile.FullName);
loader.DisplayFilters();
var testFeature1 = new MSFeature
{
Abundance = 16117,
DriftTime = 20.584f,
Fit = 0.0264f,
Fwhm = 0.0689f,
InterferenceScore = 0,
MassMonoisotopic = 2902.229,
Mz = 726.5646,
ScanIMS = 126,
ScanLC = 384,
Charge = 4
};
var isValid = DeconToolsFilterUtil.IsValidMSFeature(testFeature1, loader.DeconToolsFilterList);
Assert.IsTrue(isValid);
//384,126,4,16117,726.5646,0.0264,2904.08709,2902.229,2903.23217,0.0689,55.2,9527,14254,0,0,20.584,,0
}
public static bool IsValidMSFeature(MSFeature msFeature, List <DeconToolsFilter> deconToolsFilterList)
{
var searchQuery = from filter in deconToolsFilterList
where msFeature.Charge >= filter.ChargeMinimum &&
msFeature.Charge <= filter.ChargeMaximum &&
msFeature.Abundance >= filter.AbundanceMinimum &&
msFeature.Abundance <= filter.AbundanceMaximum &&
msFeature.Fit <= filter.FitScoreMaximum &&
msFeature.InterferenceScore <= filter.InterferenceScoreMaximum
select filter;
return(searchQuery.Any());
}
private bool PassesFilters(MSFeature msFeature)
{
if (ColumnMap.ContainsKey("MSFeature.Frame"))
{
if (msFeature.ScanLC < Settings.ScanLCMin || msFeature.ScanLC > Settings.ScanLCMax)
{
return(false);
}
}
if (ColumnMap.ContainsKey("MSFeature.ScanIMS"))
{
if (msFeature.ScanIMS < Settings.ScanIMSMin || msFeature.ScanIMS > Settings.ScanIMSMax)
{
return(false);
}
}
if (ColumnMap.ContainsKey("MSFeature.MassMonoisotopic"))
{
if (msFeature.MassMonoisotopic < Settings.MassMonoisotopicStart || msFeature.MassMonoisotopic > Settings.MassMonoisotopicEnd)
{
return(false);
}
}
if (ColumnMap.ContainsKey("MSFeature.ErrorFlag"))
{
if (msFeature.ErrorFlag == 1)
{
return(false);
}
}
var deconToolsFilterTableIsBeingUsed = (Settings.FilterUsingHardCodedFilters && Settings.DeconToolsFilterList != null && Settings.DeconToolsFilterList.Count > 0);
if (deconToolsFilterTableIsBeingUsed)
{
if (!DeconToolsFilterUtil.IsValidMSFeature(msFeature, Settings.DeconToolsFilterList))
{
return(false);
}
}
else
{
if (ColumnMap.ContainsKey("MSFeature.Fit"))
{
if (msFeature.Fit > Settings.FitMax)
{
return(false);
}
}
if (ColumnMap.ContainsKey("MSFeature.InterferenceScore"))
{
if (msFeature.InterferenceScore > Settings.InterferenceScoreMax)
{
return(false);
}
}
if (ColumnMap.ContainsKey("MSFeature.Abundance"))
{
if (msFeature.Abundance < Settings.IntensityMin)
{
return(false);
}
}
}
return(true);
}
/// <summary>
/// Saves the data from a ISOS csv file to an List of MSFeature Objects.
/// </summary>
private List <MSFeature> SaveDataToMSFeatureList()
{
var msFeatureList = new List <MSFeature>();
string line;
NumOfUnfilteredMSFeatures = 0;
var msFeatureIndex = 0;
var currentFrame = 0;
// Read the rest of the Stream, 1 line at a time, and save the appropriate data into new Objects
for (var i = 0; (line = m_isosFileReader.ReadLine()) != null; i++)
{
try
{
var columns = line.Split(',', '\t', '\n');
var msFeature = new MSFeature {
IndexInFile = i
};
if (ColumnMap.ContainsKey("MSFeature.Frame"))
{
var frame = Int32.Parse(columns[ColumnMap["MSFeature.Frame"]]);
ScanLCToFrameTypeMap.Mapping.TryGetValue(frame, out var frameType);
// Ignore this MS Feature if it belongs to a Frame Type that is not correct
if (Settings.FrameTypeFilter != UIMFData.FrameType.Calibration && frameType != Settings.FrameTypeFilter)
{
continue;
}
if (i == 0)
{
currentFrame = frame;
ScanLCMap.Mapping.Add(ScanLCMap.ScanLCIndex, frame);
}
if (frame != currentFrame)
{
currentFrame = frame;
ScanLCMap.ScanLCIndex++;
ScanLCMap.Mapping.Add(ScanLCMap.ScanLCIndex, frame);
}
msFeature.ScanLC = ScanLCMap.ScanLCIndex;
}
if (ColumnMap.ContainsKey("MSFeature.ScanIMS"))
{
msFeature.ScanIMS = Int32.Parse(columns[ColumnMap["MSFeature.ScanIMS"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.Charge"))
{
msFeature.Charge = (byte)Int16.Parse(columns[ColumnMap["MSFeature.Charge"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.Abundance"))
{
msFeature.Abundance = (int)float.Parse(columns[ColumnMap["MSFeature.Abundance"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.IntensityUnSummed"))
{
msFeature.IntensityUnSummed = (int)float.Parse(columns[ColumnMap["MSFeature.IntensityUnSummed"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.Mz"))
{
msFeature.Mz = double.Parse(columns[ColumnMap["MSFeature.Mz"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.Fit"))
{
msFeature.Fit = float.Parse(columns[ColumnMap["MSFeature.Fit"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.InterferenceScore"))
{
msFeature.InterferenceScore = float.Parse(columns[ColumnMap["MSFeature.InterferenceScore"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.MassMonoisotopic"))
{
msFeature.MassMonoisotopic = double.Parse(columns[ColumnMap["MSFeature.MassMonoisotopic"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.MassMostAbundant"))
{
msFeature.MassMostAbundantIsotope = double.Parse(columns[ColumnMap["MSFeature.MassMostAbundant"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.Fwhm"))
{
msFeature.Fwhm = float.Parse(columns[ColumnMap["MSFeature.Fwhm"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.DriftTimeIMS"))
{
msFeature.DriftTime = float.Parse(columns[ColumnMap["MSFeature.DriftTimeIMS"]], System.Globalization.NumberStyles.Any);
}
if (ColumnMap.ContainsKey("MSFeature.ErrorFlag"))
{
msFeature.ErrorFlag = (byte)(columns[ColumnMap["MSFeature.ErrorFlag"]].Equals(string.Empty) ? 0 : Int16.Parse(columns[ColumnMap["MSFeature.ErrorFlag"]], System.Globalization.NumberStyles.Any));
}
if (ColumnMap.ContainsKey("MSFeature.IsSaturated"))
{
msFeature.IsSaturated = Convert.ToBoolean(Int16.Parse(columns[ColumnMap["MSFeature.IsSaturated"]], System.Globalization.NumberStyles.Any));
}
if (PassesFilters(msFeature))
{
msFeature.Id = msFeatureIndex;
msFeatureList.Add(msFeature);
m_isosFileWriter.WriteLine(line);
msFeatureIndex++;
}
NumOfUnfilteredMSFeatures++;
}
catch (Exception e)
{
Logger.Log("Error while reading line in isos file. Skipping Line #" + (i + 2));
Console.WriteLine(e.StackTrace);
}
}
m_isosFileReader.Close();
m_isosFileWriter.Close();
return(msFeatureList);
}
public static void WriteLCIMSMSFeatureToFile(IEnumerable <LCIMSMSFeature> lcImsMsFeatureEnumerable)
{
var baseFileName = Regex.Split(Settings.InputFileName, "_isos")[0];
var outputDirectory = string.Empty;
if (!string.IsNullOrWhiteSpace(Settings.OutputDirectory))
{
outputDirectory = Settings.OutputDirectory;
}
var featuresFilePath = Path.Combine(outputDirectory, baseFileName + "_LCMSFeatures.txt");
var featureToPeakMapPath = Path.Combine(outputDirectory, baseFileName + "_LCMSFeatureToPeakMap.txt");
using (var featureWriter = new StreamWriter(featuresFilePath))
using (var mapWriter = new StreamWriter(featureToPeakMapPath))
{
var headerCols = new List <string>
{
"Feature_Index",
"Original_Index",
"Monoisotopic_Mass",
"Average_Mono_Mass",
"UMC_MW_Min",
"UMC_MW_Max",
"Scan_Start",
"Scan_End",
"Scan",
"IMS_Scan",
"IMS_Scan_Start",
"IMS_Scan_End",
"Avg_Interference_Score",
"Decon2ls_Fit_Score",
"UMC_Member_Count",
"Saturated_Member_Count",
"Max_Abundance",
"Abundance",
"Class_Rep_MZ",
"Class_Rep_Charge",
"Charge_Max",
"Drift_Time",
"Conformation_Fit_Score",
"LC_Fit_Score",
"Average_Isotopic_Fit",
"Members_Percentage",
"Combined_Score"
};
featureWriter.WriteLine(string.Join("\t", headerCols));
mapWriter.WriteLine("Feature_Index\tPeak_Index\tFiltered_Peak_Index");
var index = 0;
foreach (var lcimsmsFeature in lcImsMsFeatureEnumerable)
{
MSFeature msFeatureRep = null;
var maxAbundance = int.MinValue;
var msFeatureCount = 0;
var saturatedMSFeatureCount = 0;
var repMinIMSScan = 0;
var repMaxIMSScan = 0;
long totalAbundance = 0;
var minMass = double.MaxValue;
var maxMass = double.MinValue;
double totalMass = 0;
double totalFit = 0;
double totalInterferenceScore = 0;
double totalAbundanceTimesDriftTime = 0;
var sortByScanLCQuery = (from imsMsFeature in lcimsmsFeature.imsMsFeatureList
orderby imsMsFeature.ScanLC
select imsMsFeature).ToList();
var scanLCStart = sortByScanLCQuery.First().ScanLC;
var scanLCEnd = sortByScanLCQuery.Last().ScanLC;
foreach (var imsMsFeature in sortByScanLCQuery)
{
var minIMSScan = int.MaxValue;
var maxIMSScan = int.MinValue;
var isFeatureRep = false;
foreach (var msFeature in imsMsFeature.MSFeatureList)
{
var filteredFeatureId = msFeature.FilteredIndex >= 0 ? msFeature.FilteredIndex.ToString() : string.Empty;
mapWriter.WriteLine(index + "\t" + msFeature.IndexInFile + "\t" + filteredFeatureId);
if (msFeature.Abundance > maxAbundance)
{
msFeatureRep = msFeature;
maxAbundance = msFeature.Abundance;
isFeatureRep = true;
}
if (msFeature.MassMonoisotopic < minMass)
{
minMass = msFeature.MassMonoisotopic;
}
if (msFeature.MassMonoisotopic > maxMass)
{
maxMass = msFeature.MassMonoisotopic;
}
if (msFeature.ScanIMS < minIMSScan)
{
minIMSScan = msFeature.ScanIMS;
}
if (msFeature.ScanIMS > maxIMSScan)
{
maxIMSScan = msFeature.ScanIMS;
}
if (msFeature.IsSaturated)
{
saturatedMSFeatureCount++;
}
totalAbundance += msFeature.Abundance;
totalAbundanceTimesDriftTime += (double)msFeature.Abundance * msFeature.DriftTime;
totalMass += msFeature.MassMonoisotopic;
totalFit += msFeature.Fit;
totalInterferenceScore += msFeature.InterferenceScore;
msFeatureCount++;
}
if (isFeatureRep)
{
repMinIMSScan = minIMSScan;
repMaxIMSScan = maxIMSScan;
}
}
var averageMass = totalMass / Math.Max(msFeatureCount, 1);
var averageFit = 1.0 - totalFit / Math.Max(msFeatureCount, 1) / Math.Max(Settings.FitMax, 0.001);
var averageInterferenceScore = (totalInterferenceScore / Math.Max(msFeatureCount, 1));
var averageDecon2lsFit = totalFit / Math.Max(msFeatureCount, 1);
if (float.IsInfinity(lcimsmsFeature.IMSScore) || float.IsNaN(lcimsmsFeature.IMSScore))
{
lcimsmsFeature.IMSScore = 0;
}
if (float.IsInfinity(lcimsmsFeature.LCScore) || float.IsNaN(lcimsmsFeature.LCScore))
{
lcimsmsFeature.IMSScore = 0;
}
// When conformation detection is enabled, this is the number of members of this feature divided by the member count of the conformer with the most members
var memberPercentage = ValidateScore(msFeatureCount / (double)lcimsmsFeature.MaxMemberCount);
var combinedScore = ValidateScore((lcimsmsFeature.IMSScore + averageFit + memberPercentage) / 3.0);
var driftTimeWeightedAverage = totalAbundanceTimesDriftTime / totalAbundance;
var outLine = new List <string>
{
index.ToString(), // Feature_Index
lcimsmsFeature.OriginalIndex.ToString(), // Original_Index
averageMass.ToString("0.0####"), // Monoisotopic_Mass
averageMass.ToString("0.0####"), // Average_Mono_Mass
minMass.ToString("0.0####"), // UMC_MW_Min
maxMass.ToString("0.0####"), // UMC_MW_Max
ScanLCMap.Mapping[scanLCStart].ToString(), // Scan_Start, aka Frame Start
ScanLCMap.Mapping[scanLCEnd].ToString() // Scan_End, aka Frame End
};
if (msFeatureRep != null)
{
outLine.Add(ScanLCMap.Mapping[msFeatureRep.ScanLC].ToString()); // Central Frame for this feature (class representative frame)
outLine.Add(msFeatureRep.ScanIMS.ToString()); // Central IMS scan for this feature (class representative scan)
}
else
{
outLine.Add(string.Empty);
outLine.Add(string.Empty);
}
outLine.Add(repMinIMSScan.ToString()); // IMS_Scan_Start
outLine.Add(repMaxIMSScan.ToString()); // IMS_Scan_End
outLine.Add(PRISM.StringUtilities.ValueToString(averageInterferenceScore, 5)); // Avg_Interference_Score; closer to 0 is better
outLine.Add(PRISM.StringUtilities.ValueToString(averageDecon2lsFit, 5)); // Average Decon2ls_Fit_Score; closer to 0 is better
outLine.Add(msFeatureCount.ToString()); // UMC_Member_Count
outLine.Add(saturatedMSFeatureCount.ToString()); // Saturated_Member_Count
outLine.Add(maxAbundance.ToString()); // Maximum abundance
if (Settings.UseConformationDetection)
{
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.AbundanceSumRaw, 5)); // Overall feature Abundance
}
else
{
outLine.Add(totalAbundance.ToString()); // Overall feature Abundance
}
if (msFeatureRep != null)
{
outLine.Add(msFeatureRep.Mz.ToString("0.0####")); // Class representative m/z
}
else
{
outLine.Add(string.Empty);
}
outLine.Add(lcimsmsFeature.Charge.ToString()); // ClassRepCharge
outLine.Add(lcimsmsFeature.Charge.ToString()); // ChargeMax
if (Settings.UseConformationDetection)
{
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.DriftTime, 5)); // Class drift time
}
else
{
outLine.Add(PRISM.StringUtilities.ValueToString(driftTimeWeightedAverage, 5)); // Class drift time
}
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.IMSScore, 5)); // Conformation_Fit_Score
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.LCScore, 5)); // LC_Fit_Score
outLine.Add(PRISM.StringUtilities.ValueToString(averageFit, 5)); // Average_Isotopic_Fit; closer to 1 is better, since computed as 1 - DeconTools_Fit
outLine.Add(PRISM.StringUtilities.ValueToString(memberPercentage, 5)); // Members_Percentage (1 if this conformer is the conformer with the most members)
outLine.Add(PRISM.StringUtilities.ValueToString(combinedScore, 5)); // Combined_Score
featureWriter.WriteLine(string.Join("\t", outLine));
index++;
}
}
}
public static void WriteLCIMSMSFeatureToFile(IEnumerable <LCIMSMSFeature> lcimsmsFeatureEnumerable)
{
var baseFileName = Regex.Split(Settings.InputFileName, "_isos")[0];
var outputDirectory = "";
if (!string.IsNullOrWhiteSpace(Settings.OutputDirectory))
{
outputDirectory = Settings.OutputDirectory;
}
var featuresFilePath = Path.Combine(outputDirectory, baseFileName + "_LCMSFeatures.txt");
var featureToPeakMapPath = Path.Combine(outputDirectory, baseFileName + "_LCMSFeatureToPeakMap.txt");
using (var featureWriter = new StreamWriter(featuresFilePath))
using (var mapWriter = new StreamWriter(featureToPeakMapPath))
{
var headerCols = new List <string>
{
"Feature_Index",
"Original_Index",
"Monoisotopic_Mass",
"Average_Mono_Mass",
"UMC_MW_Min",
"UMC_MW_Max",
"Scan_Start",
"Scan_End",
"Scan",
"IMS_Scan",
"IMS_Scan_Start",
"IMS_Scan_End",
"Avg_Interference_Score",
"Decon2ls_Fit_Score",
"UMC_Member_Count",
"Saturated_Member_Count",
"Max_Abundance",
"Abundance",
"Class_Rep_MZ",
"Class_Rep_Charge",
"Charge_Max",
"Drift_Time",
"Conformation_Fit_Score",
"LC_Fit_Score",
"Average_Isotopic_Fit",
"Members_Percentage",
"Combined_Score"
};
featureWriter.WriteLine(string.Join("\t", headerCols));
mapWriter.WriteLine("Feature_Index\tPeak_Index\tFiltered_Peak_Index");
var index = 0;
foreach (var lcimsmsFeature in lcimsmsFeatureEnumerable)
{
MSFeature msFeatureRep = null;
var maxAbundance = int.MinValue;
var msFeatureCount = 0;
var saturatedMSFeatureCount = 0;
var repMinIMSScan = 0;
var repMaxIMSScan = 0;
long totalAbundance = 0;
var minMass = double.MaxValue;
var maxMass = double.MinValue;
double totalMass = 0;
double totalFit = 0;
double totalInterferenceScore = 0;
double totalAbundanceTimesDriftTime = 0;
var sortByScanLCQuery = (from imsmsFeature in lcimsmsFeature.IMSMSFeatureList
orderby imsmsFeature.ScanLC
select imsmsFeature).ToList();
var scanLCStart = sortByScanLCQuery.First().ScanLC;
var scanLCEnd = sortByScanLCQuery.Last().ScanLC;
foreach (var imsmsFeature in sortByScanLCQuery)
{
var minIMSScan = int.MaxValue;
var maxIMSScan = int.MinValue;
var isFeatureRep = false;
foreach (var msFeature in imsmsFeature.MSFeatureList)
{
var filteredFeatureId = msFeature.FilteredIndex >= 0 ? msFeature.FilteredIndex.ToString() : "";
mapWriter.WriteLine(index + "\t" + msFeature.IndexInFile + "\t" + filteredFeatureId);
if (msFeature.Abundance > maxAbundance)
{
msFeatureRep = msFeature;
maxAbundance = msFeature.Abundance;
isFeatureRep = true;
}
if (msFeature.MassMonoisotopic < minMass)
{
minMass = msFeature.MassMonoisotopic;
}
if (msFeature.MassMonoisotopic > maxMass)
{
maxMass = msFeature.MassMonoisotopic;
}
if (msFeature.ScanIMS < minIMSScan)
{
minIMSScan = msFeature.ScanIMS;
}
if (msFeature.ScanIMS > maxIMSScan)
{
maxIMSScan = msFeature.ScanIMS;
}
if (msFeature.IsSaturated)
{
saturatedMSFeatureCount++;
}
totalAbundance += msFeature.Abundance;
totalAbundanceTimesDriftTime += (double)msFeature.Abundance * msFeature.DriftTime;
totalMass += msFeature.MassMonoisotopic;
totalFit += msFeature.Fit;
totalInterferenceScore += msFeature.InterferenceScore;
msFeatureCount++;
}
if (isFeatureRep)
{
repMinIMSScan = minIMSScan;
repMaxIMSScan = maxIMSScan;
}
}
var averageMass = totalMass / msFeatureCount;
var averageFit = 1.0 - ((totalFit / msFeatureCount) / Settings.FitMax);
var averageInterferenceScore = (totalInterferenceScore / msFeatureCount);
var averageDecon2lsFit = (totalFit / msFeatureCount);
if (float.IsInfinity(lcimsmsFeature.IMSScore) || float.IsNaN(lcimsmsFeature.IMSScore))
{
lcimsmsFeature.IMSScore = 0;
}
if (float.IsInfinity(lcimsmsFeature.LCScore) || float.IsNaN(lcimsmsFeature.LCScore))
{
lcimsmsFeature.IMSScore = 0;
}
var memberPercentage = msFeatureCount / (double)lcimsmsFeature.MaxMemberCount;
if (double.IsInfinity(memberPercentage) || double.IsNaN(memberPercentage))
{
memberPercentage = 0.0;
}
var combinedScore = (lcimsmsFeature.IMSScore + averageFit + memberPercentage) / 3.0;
if (double.IsInfinity(combinedScore) || double.IsNaN(combinedScore))
{
combinedScore = 0.0;
}
var driftTimeWeightedAverage = totalAbundanceTimesDriftTime / totalAbundance;
var outLine = new List <string>
{
index.ToString(),
lcimsmsFeature.OriginalIndex.ToString(),
averageMass.ToString("0.0####"),
averageMass.ToString("0.0####"),
minMass.ToString("0.0####"),
maxMass.ToString("0.0####"),
ScanLCMap.Mapping[scanLCStart].ToString(),
ScanLCMap.Mapping[scanLCEnd].ToString()
};
if (msFeatureRep != null)
{
outLine.Add(ScanLCMap.Mapping[msFeatureRep.ScanLC].ToString());
outLine.Add(msFeatureRep.ScanIMS.ToString());
}
else
{
outLine.Add("");
outLine.Add("");
}
outLine.Add(repMinIMSScan.ToString());
outLine.Add(repMaxIMSScan.ToString());
outLine.Add(PRISM.StringUtilities.ValueToString(averageInterferenceScore, 5));
outLine.Add(PRISM.StringUtilities.ValueToString(averageDecon2lsFit, 5));
outLine.Add(msFeatureCount.ToString());
outLine.Add(saturatedMSFeatureCount.ToString());
outLine.Add(maxAbundance.ToString());
if (Settings.UseConformationDetection)
{
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.AbundanceSumRaw, 5));
}
else
{
outLine.Add(totalAbundance.ToString());
}
if (msFeatureRep != null)
{
outLine.Add(msFeatureRep.Mz.ToString("0.0####"));
}
else
{
outLine.Add("");
}
outLine.Add(lcimsmsFeature.Charge.ToString()); // ClassRepCharge
outLine.Add(lcimsmsFeature.Charge.ToString()); // ChargeMax
if (Settings.UseConformationDetection)
{
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.DriftTime, 5));
}
else
{
outLine.Add(PRISM.StringUtilities.ValueToString(driftTimeWeightedAverage, 5));
}
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.IMSScore, 5)); // Conformation_Fit_Score
outLine.Add(PRISM.StringUtilities.ValueToString(lcimsmsFeature.LCScore, 5)); // LC_Fit_Score
outLine.Add(PRISM.StringUtilities.ValueToString(averageFit, 5)); // Average_Isotopic_Fit
outLine.Add(PRISM.StringUtilities.ValueToString(memberPercentage, 5)); // Members_Percentage
outLine.Add(PRISM.StringUtilities.ValueToString(combinedScore, 5)); // Combined_Score
featureWriter.WriteLine(string.Join("\t", outLine));
index++;
}
}
}
