public override IsobaricResult ReadFromFile(string fileName)
{
IsobaricResult result = new IsobaricResult()
{
Mode = ITraqResultXmlFormatReader.GetMode(fileName)
};
var reader = new ITraqResultXmlFormatReader()
{
Progress = this.Progress,
Accept = this.Accept,
ReadPeaks = this.ReadPeaks
};
reader.OpenFile(fileName);
try
{
IsobaricItem item;
while (null != (item = reader.Next()))
{
result.Add(item);
}
}
finally
{
reader.Close();
}
return(result);
}
public void Normalize(IsobaricResult result)
{
if (result.Count == 0)
{
return;
}
if (ByIonInjectionTime && result.HasIonInjectionTime())
{
result.ForEach(m => m.MultiplyIntensityByInjectionTime());
}
var defs = result.First().Definition.Items;
var sums = (from def in defs
select GetIonBase(result, m => m[def.Index])).ToArray();
for (int i = 1; i < sums.Length; i++)
{
sums[i] = sums[0] / sums[i];
}
result.ForEach(m =>
{
for (int i = 1; i < defs.Length; i++)
{
m[defs[i].Index] *= sums[i];
}
});
if (ByIonInjectionTime && result.HasIonInjectionTime())
{
result.ForEach(m => m.DevideIntensityByInjectionTime());
}
}
public override IEnumerable <string> Process(string rawFileName)
{
IsobaricResult result = GetTraqResult(rawFileName);
string resultFileName = GetITraqFileName(rawFileName);
ITraqResultFileFormatFactory.GetXmlFormat().WriteToFile(resultFileName, result);
return(new[] { resultFileName });
}
protected List <IIdentifiedSpectrum> GetSpectra(string fileName)
{
Progress.SetMessage("Reading peptides ...");
List <IIdentifiedSpectrum> spectra = format.ReadFromFile(fileName);
Progress.SetMessage("Reading itraq ...");
IsobaricResult itraq = ITraqResultFileFormatFactory.GetXmlFormat().ReadFromFile(rawFileName);
Progress.SetMessage("Matching peptide and itraq ...");
ITraqItemUtils.MatchPeptideWithItraq(itraq, spectra);
return(spectra);
}
protected override double GetIonBase(IsobaricResult tr, Func <IsobaricItem, double> func)
{
var ions = (from item in tr
let intensity = func(item)
where intensity != ITraqConsts.NULL_INTENSITY
select intensity).ToList();
if (ions.Count == 0)
{
return(ITraqConsts.NULL_INTENSITY);
}
return(ions.Sum());
}
public override IsobaricResult ReadFromFile(string fileName)
{
XElement root = XElement.Load(fileName);
IsobaricResult result = new IsobaricResult();
foreach (var ele in root.Elements("ITraqScan"))
{
var item = new IsobaricItem();
item.PlexType = EnumUtils.StringToEnum(ele.Element("PlexType").Value, IsobaricType.PLEX4);
item.Experimental = ele.Element("Experimental").Value;
item.ScanMode = ele.Element("ScanMode").Value;
item.Scan = new ScanTime(Convert.ToInt32(ele.Element("Scan").Value),
MyConvert.ToDouble(ele.Element("RetentionTime").Value));
item.Scan.IonInjectionTime = MyConvert.ToDouble(ele.Element("IonInjectionTime").Value);
var ppEle = ele.Element("PrecursorPercentage");
if (null != ppEle)
{
item.PrecursorPercentage = MyConvert.ToDouble(ppEle.Value);
}
if (!Accept(item))
{
continue;
}
var ions = ele.Element("Ions");
var defs = item.Definition.Items;
foreach (var def in defs)
{
item[def.Index] = MyConvert.ToDouble(ions.Element(def.Name).Value);
}
if (ReadPeaks)
{
item.RawPeaks = ElementToPeakList(ele, "RawPeaks", false);
item.PeakInIsolationWindow = ElementToPeakList(ele, "PeakInIsolationWindow", true);
}
result.Add(item);
}
return(result);
}
public static void MatchPeptideWithItraq(IsobaricResult itraq, List <IIdentifiedSpectrum> spectra)
{
var itraqMap = itraq.ToDictionary(m => m.Experimental + "##" + m.Scan.Scan.ToString());
spectra.ForEach(m =>
{
var key = m.Query.FileScan.Experimental + "##" + m.Query.FileScan.FirstScan.ToString();
if (itraqMap.ContainsKey(key))
{
m.SetIsobaricItem(itraqMap[key]);
}
else
{
m.SetIsobaricItem(null);
}
});
}
public override void WriteToFile(string fileName, IsobaricResult t)
{
using (XmlTextWriter w = XmlUtils.CreateWriter(fileName, Encoding.ASCII))
{
StartWriteDocument(w, t.Mode);
foreach (var item in t)
{
WriteIsobaricItem(w, item);
}
EndWriteDocument(w);
}
var indexBuilder = new ITraqResultXmlIndexBuilder(true)
{
Progress = this.Progress
};
indexBuilder.Process(fileName);
}
public override void WriteToFile(string fileName, IsobaricResult t)
{
var xle = new XElement("ITraqResult",
from item in t
let ions = new XElement("Ions", from def in item.Definition.Items
select new XElement(def.Name, MyConvert.Format("{0:0.0}", item[def.Index])))
select new XElement("ITraqScan",
new XElement("PlexType", item.PlexType),
new XElement("Experimental", item.Experimental),
new XElement("ScanMode", item.ScanMode),
new XElement("Scan", item.Scan.Scan),
new XElement("IonInjectionTime", MyConvert.Format("{0:0.000}", item.Scan.IonInjectionTime)),
new XElement("PrecursorPercentage", MyConvert.Format("{0:0.000}", item.PrecursorPercentage)),
new XElement("RetentionTime", MyConvert.Format("{0:0.0}", item.Scan.RetentionTime)),
ions,
PeakListToElement(item.RawPeaks, "RawPeaks", false),
PeakListToElement(item.PeakInIsolationWindow, "PeakInIsolationWindow", true)
));
xle.Save(fileName);
}
public virtual IsobaricResult GetITraqResult(List <IsobaricItem> pkls, List <MeanStandardDeviation> accs, double peakFolderTolerance, int minPeakCount)
{
IsobaricResult result = new IsobaricResult();
double[] ions = GetIons();
List <double> means = new List <double>();
List <double> peakTolerances = new List <double>();
for (int i = 0; i < ions.Length; i++)
{
var ion = ions[i];
means.Add(ion + accs[i].Mean);
peakTolerances.Add(accs[i].StdDev * peakFolderTolerance);
}
List <Peak> peaks = new List <Peak>();
foreach (var pkl in pkls)
{
peaks.Clear();
int nullCount = 0;
for (int i = 0; i < means.Count; i++)
{
Peak peak = pkl.RawPeaks.FindPeak(means[i], peakTolerances[i]).FindMaxIntensityPeak();
CheckPeakNull(ref peak, ref nullCount);
peaks.Add(peak);
}
if (nullCount > ions.Length - minPeakCount)
{
continue;
}
AssignItraqItem(pkl, peaks);
result.Add(pkl);
}
return(result);
}
public IsobaricResult GetTraqResult(string rawFileName)
{
Progress.SetMessage("Processing " + rawFileName + " ...");
string experimental = FileUtils.ChangeExtension(new FileInfo(rawFileName).Name, "");
string originalFileName = GetOriginalITraqFileName(rawFileName);
string paramFileName = originalFileName + ".param";
IsobaricResult result = null;
ITraqFileBuilder builder = new ITraqFileBuilder(itraqReader.PlexType.GetDefinition());
if (!CheckOriginalFile(originalFileName) || !File.Exists(paramFileName))
{
itraqReader.Progress = this.Progress;
Progress.SetMessage("Reading isobaric tag channels from " + new FileInfo(rawFileName).Name + "...");
List <IsobaricItem> pkls = itraqReader.ReadFromFile(rawFileName);
Progress.SetMessage("Reading isobaric tag channels finished.");
if (pkls.Count == 0)
{
throw new Exception(MyConvert.Format("No isobaric tag information readed from file {0}, contact with author.", rawFileName));
}
var accs = builder.GetDistances(from pkl in pkls select pkl.RawPeaks);
if (accs.Count == 0)
{
throw new Exception(MyConvert.Format("No isobaric tag information readed from file {0}, contact with author.", rawFileName));
}
result = builder.GetITraqResult(pkls, accs, SigmaFoldTolerance, 1);
result.Mode = itraqReader.ToString();
result.ForEach(m => m.Experimental = experimental);
ITraqResultFileFormatFactory.GetXmlFormat().WriteToFile(originalFileName, result);
using (StreamWriter sw = new StreamWriter(paramFileName))
{
sw.WriteLine("Ion\tDetectedIon\tDeltaMass\tDeltaPPM\tDetectedSigma");
var ions = builder.Definition.Items;
for (int i = 0; i < ions.Length; i++)
{
sw.WriteLine("{0:0.00000}\t{1:0.00000}\t{2:0.00000}\t{3:0.00}\t{4:0.00000}", ions[i].Mass, ions[i].Mass + accs[i].Mean, accs[i].Mean, PrecursorUtils.mz2ppm(ions[i].Mass, accs[i].Mean), accs[i].StdDev);
}
}
}
else
{
Progress.SetMessage("Read xml information from " + originalFileName + " ...");
var format = ITraqResultFileFormatFactory.GetXmlFormat();
format.Progress = this.Progress;
result = format.ReadFromFile(originalFileName);
}
result.RemoveAll(m => m.PeakCount() < minPeakCount);
result.ForEach(m => calc.Correct(m));
result.RemoveAll(m => m.PeakCount() < minPeakCount);
result.ForEach(m => m.PrecursorPercentage = m.PeakInIsolationWindow.GetPrecursorPercentage(this.precursorPPM));
if (NormalizationBuilder != null)
{
NormalizationBuilder.Normalize(result);
}
return(result);
}
protected abstract double GetIonBase(IsobaricResult tr, Func <IsobaricItem, double> func);
public void Normalize(IsobaricResult result)
{
}
public abstract void WriteToFile(string fileName, IsobaricResult t);
public void Setup()
{
t1 = new IsobaricItem()
{
Experimental = "S1",
ScanMode = "HCD",
PlexType = IsobaricType.PLEX4,
PrecursorPercentage = 0.85,
Scan = new ScanTime(255, 3.4),
RawPeaks = new PeakList <Peak>(new Peak[] { new Peak(114.1, 114.1), new Peak(115.1, 115.1), new Peak(116.1, 116.1), new Peak(117.1, 117.1) }.ToList()),
PeakInIsolationWindow = new PeakList <Peak>(new Peak[] { new Peak(214.1, 114.1), new Peak(215.1, 115.1), new Peak(216.1, 116.1), new Peak(217.1, 117.1) }.ToList())
{
Precursor = new PrecursorPeak()
{
MasterScan = 1,
Charge = 2,
Intensity = 3.0,
IsolationMass = 1800.1,
IsolationWidth = 2.0,
MonoIsotopicMass = 1879.1
}
}
};
t1[114] = 4.5;
t1[115] = 5.5;
t1[116] = 6.5;
t1[117] = 7.5;
t2 = new IsobaricItem()
{
Experimental = "S2",
ScanMode = "ETD",
PlexType = IsobaricType.PLEX8,
PrecursorPercentage = 0.33,
Scan = new ScanTime(355, 4.4),
RawPeaks = new PeakList <Peak>(new Peak[] { new Peak(114.1, 1114.1), new Peak(115.1, 1115.1), new Peak(116.1, 1116.1), new Peak(117.1, 1117.1) }.ToList()),
PeakInIsolationWindow = new PeakList <Peak>(new Peak[] { new Peak(1214.1, 114.1), new Peak(1215.1, 115.1), new Peak(1216.1, 116.1), new Peak(1217.1, 117.1) }.ToList())
{
Precursor = new PrecursorPeak()
{
MasterScan = 3,
Charge = 3,
Intensity = 4.0,
IsolationMass = 2800.1,
IsolationWidth = 3.0,
MonoIsotopicMass = 2879.1
}
}
};
t2[113] = 3.5;
t2[114] = 4.5;
t2[115] = 5.5;
t2[116] = 6.5;
t2[117] = 7.5;
t2[118] = 8.5;
t2[119] = 9.5;
t2[121] = 11.5;
tr = new IsobaricResult();
tr.Mode = "PQD";
tr.Add(t1);
tr.Add(t2);
}