/// <summary>
/// Construct a spectrum element for the given scan
/// </summary>
/// <param name="scanNumber">the scan number</param>
/// <returns>The SpectrumType object</returns>
private SpectrumType ConstructSpectrum(int scanNumber)
{
// Get each scan from the RAW file
var scan = Scan.FromFile(_rawFile, scanNumber);
// Get the scan filter for this scan number
var scanFilter = _rawFile.GetFilterForScanNumber(scanNumber);
// Get the scan event for this scan number
var scanEvent = _rawFile.GetScanEventForScanNumber(scanNumber);
var spectrum = new SpectrumType
{
id = ConstructSpectrumTitle(scanNumber),
defaultArrayLength = 0
};
// Add the ionization type if necessary
if (!_ionizationTypes.ContainsKey(scanFilter.IonizationMode))
{
_ionizationTypes.Add(scanFilter.IonizationMode,
OntologyMapping.IonizationTypes[scanFilter.IonizationMode]);
}
// Add the mass analyzer if necessary
if (!_massAnalyzers.ContainsKey(scanFilter.MassAnalyzer) &&
OntologyMapping.MassAnalyzerTypes.ContainsKey(scanFilter.MassAnalyzer))
{
_massAnalyzers.Add(scanFilter.MassAnalyzer, "IC" + (_massAnalyzers.Count + 1));
}
// Keep the CV params in a list and convert to array afterwards
var spectrumCvParams = new List <CVParamType>
{
new CVParamType
{
name = "ms level",
accession = "MS:1000511",
value = ((int)scanFilter.MSOrder).ToString(CultureInfo.InvariantCulture),
cvRef = "MS"
}
};
// Trailer extra data list
var trailerData = _rawFile.GetTrailerExtraInformation(scanNumber);
int? charge = null;
double?monoisotopicMass = null;
for (var i = 0; i < trailerData.Length; i++)
{
if (trailerData.Labels[i] == "Charge State:")
{
if (Convert.ToInt32(trailerData.Values[i]) > 0)
{
charge = Convert.ToInt32(trailerData.Values[i]);
}
}
if (trailerData.Labels[i] == "Monoisotopic M/Z:")
{
monoisotopicMass = double.Parse(trailerData.Values[i]);
}
}
// Construct and set the scan list element of the spectrum
var scanListType = ConstructScanList(scanNumber, scan, scanFilter, scanEvent, monoisotopicMass);
spectrum.scanList = scanListType;
switch (scanFilter.MSOrder)
{
case MSOrderType.Ms:
spectrumCvParams.Add(new CVParamType
{
accession = "MS:1000579",
cvRef = "MS",
name = "MS1 spectrum",
value = ""
});
// Keep track of scan number for precursor reference
_precursorScanNumber = scanNumber;
break;
case MSOrderType.Ms2:
spectrumCvParams.Add(new CVParamType
{
accession = "MS:1000580",
cvRef = "MS",
name = "MSn spectrum",
value = ""
});
// Construct and set the precursor list element of the spectrum
var precursorListType = ConstructPrecursorList(scanEvent, charge);
spectrum.precursorList = precursorListType;
break;
case MSOrderType.Ng:
break;
case MSOrderType.Nl:
break;
case MSOrderType.Par:
break;
case MSOrderType.Any:
break;
case MSOrderType.Ms3:
break;
case MSOrderType.Ms4:
break;
case MSOrderType.Ms5:
break;
case MSOrderType.Ms6:
break;
case MSOrderType.Ms7:
break;
case MSOrderType.Ms8:
break;
case MSOrderType.Ms9:
break;
case MSOrderType.Ms10:
break;
default:
throw new ArgumentOutOfRangeException();
}
// Scan polarity
var polarityType = scanFilter.Polarity;
switch (polarityType)
{
case PolarityType.Positive:
spectrumCvParams.Add(new CVParamType
{
accession = "MS:1000130",
cvRef = "MS",
name = "positive scan",
value = ""
});
break;
case PolarityType.Negative:
spectrumCvParams.Add(new CVParamType
{
accession = "MS:1000129",
cvRef = "MS",
name = "negative scan",
value = ""
});
break;
case PolarityType.Any:
break;
default:
throw new ArgumentOutOfRangeException();
}
// Total ion current
spectrumCvParams.Add(new CVParamType
{
name = "total ion current",
accession = "MS:1000285",
value = scan.ScanStatistics.TIC.ToString(CultureInfo.InvariantCulture),
cvRef = "MS"
});
double?basePeakMass = null;
double?basePeakIntensity = null;
double?lowestObservedMz = null;
double?highestObservedMz = null;
double[] masses = null;
double[] intensities = null;
if (scan.HasCentroidStream)
{
var centroidStream = _rawFile.GetCentroidStream(scanNumber, false);
if (scan.CentroidScan.Length > 0)
{
basePeakMass = centroidStream.BasePeakMass;
basePeakIntensity = centroidStream.BasePeakIntensity;
lowestObservedMz = centroidStream.Masses[0];
highestObservedMz = centroidStream.Masses[centroidStream.Masses.Length - 1];
masses = centroidStream.Masses;
intensities = centroidStream.Intensities;
// Note that although the scan data type is profile,
// centroid data might be available
spectrumCvParams.Add(new CVParamType
{
accession = "MS:1000127",
cvRef = "MS",
name = "centroid spectrum",
value = ""
});
}
}
else
{
// Get the scan statistics from the RAW file for this scan number
var scanStatistics = _rawFile.GetScanStatsForScanNumber(scanNumber);
basePeakMass = scanStatistics.BasePeakMass;
basePeakIntensity = scanStatistics.BasePeakIntensity;
// Get the segmented (low res and profile) scan data
var segmentedScan = _rawFile.GetSegmentedScanFromScanNumber(scanNumber, scanStatistics);
if (segmentedScan.Positions.Length > 0)
{
lowestObservedMz = segmentedScan.Positions[0];
highestObservedMz = segmentedScan.Positions[segmentedScan.Positions.Length - 1];
masses = segmentedScan.Positions;
intensities = segmentedScan.Intensities;
spectrumCvParams.Add(new CVParamType
{
accession = "MS:1000128",
cvRef = "MS",
name = "profile spectrum",
value = ""
});
}
}
// Base peak m/z
if (basePeakMass != null)
{
spectrumCvParams.Add(new CVParamType
{
name = "base peak m/z",
accession = "MS:1000504",
value = basePeakMass.ToString(),
unitCvRef = "MS",
unitName = "m/z",
unitAccession = "MS:1000040",
cvRef = "MS"
});
}
// Base peak intensity
if (basePeakMass != null)
{
spectrumCvParams.Add(new CVParamType
{
name = "base peak intensity",
accession = "MS:1000505",
value = basePeakIntensity.ToString(),
unitCvRef = "MS",
unitName = "number of detector counts",
unitAccession = "MS:1000131",
cvRef = "MS"
});
}
// Lowest observed mz
if (lowestObservedMz != null)
{
spectrumCvParams.Add(new CVParamType
{
name = "lowest observed m/z",
accession = "MS:1000528",
value = lowestObservedMz.ToString(),
unitCvRef = "MS",
unitAccession = "MS:1000040",
unitName = "m/z",
cvRef = "MS"
});
}
// Highest observed mz
if (highestObservedMz != null)
{
spectrumCvParams.Add(new CVParamType
{
name = "highest observed m/z",
accession = "MS:1000527",
value = highestObservedMz.ToString(),
unitAccession = "MS:1000040",
unitName = "m/z",
unitCvRef = "MS",
cvRef = "MS"
});
}
// Add the CV params to the spectrum
spectrum.cvParam = spectrumCvParams.ToArray();
// Binary data array list
var binaryData = new List <BinaryDataArrayType>();
// M/Z Data
if (!masses.IsNullOrEmpty())
{
// Set the spectrum default array length
spectrum.defaultArrayLength = masses.Length;
var massesBinaryData =
new BinaryDataArrayType
{
binary = GetZLib64BitArray(masses)
};
massesBinaryData.encodedLength =
(4 * Math.Ceiling((double)massesBinaryData
.binary.Length / 3)).ToString(CultureInfo.InvariantCulture);
massesBinaryData.cvParam =
new CVParamType[3];
massesBinaryData.cvParam[0] =
new CVParamType
{
accession = "MS:1000514",
name = "m/z array",
cvRef = "MS",
unitName = "m/z",
value = "",
unitCvRef = "MS",
unitAccession = "MS:1000040"
};
massesBinaryData.cvParam[1] =
new CVParamType
{
accession = "MS:1000523",
name = "64-bit float",
cvRef = "MS",
value = ""
};
massesBinaryData.cvParam[2] =
new CVParamType
{
accession = "MS:1000574",
name = "zlib compression",
cvRef = "MS",
value = ""
};
binaryData.Add(massesBinaryData);
}
// Intensity Data
if (!intensities.IsNullOrEmpty())
{
// Set the spectrum default array length if necessary
if (spectrum.defaultArrayLength == 0)
{
spectrum.defaultArrayLength = masses.Length;
}
var intensitiesBinaryData =
new BinaryDataArrayType
{
binary = GetZLib64BitArray(intensities)
};
intensitiesBinaryData.encodedLength =
(4 * Math.Ceiling((double)intensitiesBinaryData
.binary.Length / 3)).ToString(CultureInfo.InvariantCulture);
intensitiesBinaryData.cvParam =
new CVParamType[3];
intensitiesBinaryData.cvParam[0] =
new CVParamType
{
accession = "MS:1000515",
name = "intensity array",
cvRef = "MS",
unitCvRef = "MS",
unitAccession = "MS:1000131",
unitName = "number of counts",
value = ""
};
intensitiesBinaryData.cvParam[1] =
new CVParamType
{
accession = "MS:1000523",
name = "64-bit float",
cvRef = "MS",
value = ""
};
intensitiesBinaryData.cvParam[2] =
new CVParamType
{
accession = "MS:1000574",
name = "zlib compression",
cvRef = "MS",
value = ""
};
binaryData.Add(intensitiesBinaryData);
}
if (!binaryData.IsNullOrEmpty())
{
spectrum.binaryDataArrayList = new BinaryDataArrayListType
{
count = binaryData.Count.ToString(),
binaryDataArray = binaryData.ToArray()
};
}
return(spectrum);
}
/// <summary>
/// Construct the chromatogram element(s)
/// </summary>
/// <param name="firstScanNumber">the first scan number</param>
/// <param name="lastScanNumber">the last scan number</param>
/// <returns>a list of chromatograms</returns>
private List <ChromatogramType> ConstructChromatograms(int firstScanNumber, int lastScanNumber)
{
var chromatograms = new List <ChromatogramType>();
// Define the settings for getting the Base Peak chromatogram
var settings = new ChromatogramTraceSettings(TraceType.BasePeak);
// Get the chromatogram from the RAW file.
var data = _rawFile.GetChromatogramData(new IChromatogramSettings[] { settings }, firstScanNumber,
lastScanNumber);
// Split the data into the chromatograms
var trace = ChromatogramSignal.FromChromatogramData(data);
for (var i = 0; i < trace.Length; i++)
{
if (trace[i].Length > 0)
{
// Binary data array list
var binaryData = new List <BinaryDataArrayType>();
var chromatogram = new ChromatogramType
{
index = i.ToString(),
id = "base_peak_" + i,
defaultArrayLength = 0,
binaryDataArrayList = new BinaryDataArrayListType
{
count = "2",
binaryDataArray = new BinaryDataArrayType[2]
},
cvParam = new CVParamType[1]
};
chromatogram.cvParam[0] = new CVParamType
{
accession = "MS:1000235",
name = "total ion current chromatogram",
cvRef = "MS",
value = ""
};
// Chromatogram times
if (!trace[i].Times.IsNullOrEmpty())
{
// Set the chromatogram default array length
chromatogram.defaultArrayLength = trace[i].Times.Count;
var timesBinaryData =
new BinaryDataArrayType
{
binary = GetZLib64BitArray(trace[i].Times)
};
timesBinaryData.encodedLength =
(4 * Math.Ceiling((double)timesBinaryData
.binary.Length / 3)).ToString(CultureInfo.InvariantCulture);
timesBinaryData.cvParam =
new CVParamType[3];
timesBinaryData.cvParam[0] =
new CVParamType
{
accession = "MS:1000595",
name = "time array",
cvRef = "MS",
unitName = "minute",
value = "",
unitCvRef = "UO",
unitAccession = "UO:0000031"
};
timesBinaryData.cvParam[1] =
new CVParamType
{
accession = "MS:1000523",
name = "64-bit float",
cvRef = "MS",
value = ""
};
timesBinaryData.cvParam[2] =
new CVParamType
{
accession = "MS:1000574",
name = "zlib compression",
cvRef = "MS",
value = ""
};
binaryData.Add(timesBinaryData);
}
// Chromatogram intensities
if (!trace[i].Times.IsNullOrEmpty())
{
// Set the spectrum default array length if necessary
if (chromatogram.defaultArrayLength == 0)
{
chromatogram.defaultArrayLength = trace[i].Intensities.Count;
}
var intensitiesBinaryData =
new BinaryDataArrayType
{
binary = GetZLib64BitArray(trace[i].Intensities)
};
intensitiesBinaryData.encodedLength =
(4 * Math.Ceiling((double)intensitiesBinaryData
.binary.Length / 3)).ToString(CultureInfo.InvariantCulture);
intensitiesBinaryData.cvParam =
new CVParamType[3];
intensitiesBinaryData.cvParam[0] =
new CVParamType
{
accession = "MS:1000515",
name = "intensity array",
cvRef = "MS",
unitName = "number of counts",
value = "",
unitCvRef = "MS",
unitAccession = "MS:1000131"
};
intensitiesBinaryData.cvParam[1] =
new CVParamType
{
accession = "MS:1000523",
name = "64-bit float",
cvRef = "MS",
value = ""
};
intensitiesBinaryData.cvParam[2] =
new CVParamType
{
accession = "MS:1000574",
name = "zlib compression",
cvRef = "MS",
value = ""
};
binaryData.Add(intensitiesBinaryData);
}
if (!binaryData.IsNullOrEmpty())
{
chromatogram.binaryDataArrayList = new BinaryDataArrayListType
{
count = binaryData.Count.ToString(),
binaryDataArray = binaryData.ToArray()
};
}
chromatograms.Add(chromatogram);
}
}
return(chromatograms);
}
