/// <summary>
/// Subtract Operation
/// </summary>
/// <param name="result">ResultResampling Class</param>
/// <returns>ResultSpectrumCalculation</returns>
private SpectrumCalculationResult OperationSubtract(ResamplingResult result)
{
if (!ValidateResult(result))
{
return(null);
}
SpectrumCalculationResult spectrumResult = new SpectrumCalculationResult();
ClrDataPoints basePts = result.GetResultData(0);
List <ClrDataPoints> subtract = new List <ClrDataPoints>();
for (int i = 1; i < result.GetXYDataNum(); i++)
{
ClrDataPoints temp = new ClrDataPoints();
for (uint j = 0; j < basePts.getLength(); j++)
{
if (_stopFlag == true)
{
return(null);
}
temp.addPoint(basePts.getX(j),
result.GetResultData(i).getY(j) - basePts.getY(j));
}
subtract.Add(temp);
}
for (int i = 0; i < subtract.Count; i++)
{
if (_stopFlag == true)
{
return(null);
}
spectrumResult.AddResult(subtract[i], _specList[i + 1], SPECTRUMNAME_SUBTRACTED);
}
return(spectrumResult);
}
/// <summary>
/// add xySetData to XYDataWrapper class
/// add data that set before calling this method to XYDataWrapper class
/// between min and max
/// </summary>
/// <param name="xyData">add to class</param>
/// <param name="minX">min(if this argument is below 0,min is not checked)</param>
/// <param name="maxX">max(if this argument is below 0,max is not checked)</param>
public override void onGetXYData(XYDataWrapper xyData, double minX, double maxX)
{
uint num;
if (_pts == null)
{
return;
}
xyData.clearPoints();
num = _pts.getLength();
xyData.reserve(num);
for (uint n = 0; n < num; n++)
{
if (((minX < 0) || (minX <= _pts.getX(n))) && ((maxX < 0) || (_pts.getX(n) <= maxX)))
{
xyData.addPoint(_pts.getX(n), _pts.getY(n));
}
}
}
/// <summary>
/// Divide Operation
/// </summary>
/// <param name="result">ResultResampling Class</param>
/// <returns>ResultSpectrumCalculation</returns>
private SpectrumCalculationResult OperationDivide(ResamplingResult result)
{
if (!ValidateResult(result))
{
return(null);
}
SpectrumCalculationResult spectrumResult = new SpectrumCalculationResult();
ClrDataPoints basePts = new ClrDataPoints();
ClrDataPoints firstPts = result.GetResultData(0);
double threshold = firstPts.getMaxY() * Math.Pow(10, -6);
for (uint i = 0; i < firstPts.getLength(); i++)
{
if (_stopFlag == true)
{
return(null);
}
double value = Math.Max(firstPts.getY(i), threshold);
basePts.addPoint(firstPts.getX(i), value);
}
List <ClrDataPoints> subtract = new List <ClrDataPoints>();
for (int i = 1; i < result.GetXYDataNum(); i++)
{
ClrDataPoints temp = new ClrDataPoints();
for (uint j = 0; j < basePts.getLength(); j++)
{
if (_stopFlag == true)
{
return(null);
}
temp.addPoint(basePts.getX(j),
result.GetResultData(i).getY(j) / basePts.getY(j));
}
subtract.Add(temp);
}
//2013/11/26 - del
//spectrumResult.AddResult(basePts, _specList[0], SPECTRUMNAME_DIVIDED);
//enddel
for (int i = 0; i < subtract.Count; i++)
{
if (_stopFlag == true)
{
return(null);
}
spectrumResult.AddResult(subtract[i], _specList[i + 1], SPECTRUMNAME_DIVIDED);
}
return(spectrumResult);
}
/// <summary>
/// Calculate Sum of Data Points
/// </summary>
/// <param name="result">ResultResampling Class</param>
/// <returns>ClrDataPoints</returns>
private ClrDataPoints CalculateDataPointsSum(ResamplingResult result)
{
ClrDataPoints sum = result.GetResultData(0);
ClrDataPoints temp;
for (int i = 1; i < result.GetXYDataNum(); i++)
{
temp = sum;
sum = new ClrDataPoints();
ClrDataPoints data = result.GetResultData(i);
for (uint j = 0; j < data.getLength(); j++)
{
if (_stopFlag == true)
{
return(null);
}
sum.addPoint(data.getX(j), data.getY(j) + temp.getY(j));
}
}
return(sum);
}
/// <summary>
/// Average Operation
/// </summary>
/// <param name="result">ResultResampling Class</param>
/// <returns>ResultSpectrumCalculation</returns>
private SpectrumCalculationResult OperationAverage(ResamplingResult result)
{
if (!ValidateResult(result))
{
return(null);
}
SpectrumCalculationResult spectrumResult = new SpectrumCalculationResult();
ClrDataPoints sum = CalculateDataPointsSum(result);
ClrDataPoints average = new ClrDataPoints();
for (uint i = 0; i < sum.getLength(); i++)
{
if (_stopFlag == true)
{
return(null);
}
average.addPoint(
sum.getX(i),
sum.getY(i) / result.GetXYDataNum());
}
spectrumResult.AddResult(average, _specList[0], SPECTRUMNAME_AVERAGED);
return(spectrumResult);
}
private bool CreateBaselineSubtractedXIC(
PluginFunctionItemWrapper pfiw,
List <ClrDataPoints> resamplingList,
List <SpectrumWrapper> ms1List,
SettingParameterValuesWrapper spvw,
ref ClrDataPoints[] subtractLowerXICList,
ref ClrDataPoints[] subtractHigherXICList,
ref ClrDataPoints subtractHighestXICList
)
{
uint resamplingLength = resamplingList[0].getLength();
int lowerIndex = (resamplingLength < int.MaxValue) ? (int)resamplingLength : int.MaxValue;
int higherIndex = (0 < (int)(resamplingLength - lowerIndex))? (int)(resamplingLength - lowerIndex) : 0;
subtractLowerXICList = new ClrDataPoints[lowerIndex];
subtractHigherXICList = new ClrDataPoints[higherIndex];
for (uint i = 0; i < resamplingLength; i++)
{
//Update message.
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.REMOVE_CONTAMINANT_PEAK,
(int)i, (int)resamplingLength);
}
//Cancel.
if (StopFlag)
{
break;
}
//Create XIC.
ClrDataPoints pts = new ClrDataPoints();
for (int j = 0; j < resamplingList.Count; j++)
{
//Cancel.
if (StopFlag)
{
break;
}
pts.addPoint(ms1List[j].getRt(), resamplingList[j].getY(i));
}
//Cancel.
if (StopFlag)
{
pts.clearPoints();
pts.Dispose();
break;
}
//Baseline Subtraction
ClrParameters param = new ClrParameters();
ClrDataPoints baseline = new ClrDataPoints();
ClrPluginCallTool.setXYData(param, pts);
ClrPluginCallTool.setBaseline(param, baseline);
ClrPluginCallTool.setSettingValues(param, spvw);
pfiw.getCall().invoke(param);
//Cancel.
if (StopFlag)
{
param.Dispose();
baseline.clearPoints();
baseline.Dispose();
}
//Resampling baseline.
ClrDataPoints subtracted = new ClrDataPoints();
ResamplingParameter resamplingParam = new ResamplingParameter();
ResamplingCalculation resamplingCalc = new ResamplingCalculation(resamplingParam);
resamplingParam.ResamplingMode = ResamplingParameter.SamplingMode.FIRST;
resamplingParam.Interpolation = _resamplingParam.Interpolation;
resamplingParam.AddXYData(pts);
resamplingParam.AddXYData(baseline);
resamplingCalc.Execute();
ClrDataPoints resampledBaseline = resamplingCalc.Result.getResultData(1);
for (uint j = 0; j < resampledBaseline.getLength(); j++)
{
double intensity = Math.Max(pts.getY(j) - resampledBaseline.getY(j), 0);
subtracted.addPoint(pts.getX(j), intensity);
}
// Countermeasure to OutOfBoundsException.
if (i < int.MaxValue)
{
subtractLowerXICList[i] = subtracted;
}
else if (int.MaxValue < i && i < (uint)int.MaxValue * 2)
{
subtractHigherXICList[i - int.MaxValue] = subtracted;
}
else
{
subtractHighestXICList = subtracted;
}
resamplingParam.ClearXYDataList();
resamplingCalc.Result.ClearXYDataList();
}
return(!StopFlag);
}
/// <summary>
/// Execute Remove Contaminant Peak.
/// </summary>
/// <exception cref="ArgumentException"></exception>
/// <exception cref="ArgumentNullException"></exception>
public void Execute()
{
//Update Message
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.PREPARE,
(int)0, (int)1);
}
//Create Temporary Folder.
string tempDir = CreateTempDir();
if (tempDir == null)
{
return;
}
//Initialize.
StopFlag = false;
Result = null;
ResultRemove result = new ResultRemove();
//Get root node
ClrMsDataVariant msObj = new ClrMsDataVariant(_clrVariant);
DataGroupNodeWrapper dgnw = msObj.getSample().getRootDataGroupNode();
//Get all MS1 Spectrums.
List <SpectrumWrapper> ms1List = new List <SpectrumWrapper>();
ReadSpectrum(dgnw, ref ms1List);
//If count of MS1 Spectrums is 0, quit remove contaminant peak.
if (ms1List.Count <= 0)
{
//Update Message
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.CANCELLED,
(int)1, (int)1);
}
msObj.Dispose();
return;
}
else
{
foreach (SpectrumWrapper sw in ms1List)
{
_resamplingParam.AddXYData(sw.getXYData());
}
}
//Get wrappers
SettingParameterValuesWrapper spvw = new SettingParameterValuesWrapper();
PluginFunctionItemWrapper pfiw = PluginManagerWrapper.getInstance().getFunctionItem(
FUNCTIONTYPE_BASELINE, _baselineParam.Algorithm, null);
//Convert parameters to string for SettingParameterValuesWrapper.
string paramString = _baselineParam.ABCWindowWidth.ToString() + ","
+ _baselineParam.NoiseFactor.ToString() + ","
+ _baselineParam.SmoothingWidth.ToString();
pfiw.getSettingsPage().setParameterString(spvw, paramString);
if (StopFlag)
{
_resamplingParam.ClearXYDataList();
return;
}
_resampling.UpdateResamplingProgress += UpdateSpecCalcResamplingProgress;
//Resampling.
_resampling.Execute();
if (StopFlag)
{
_resamplingParam.ClearXYDataList();
return;
}
List <ClrDataPoints> resamplingList = _resampling.Result.getAllResultData();
_resampling.UpdateResamplingProgress -= UpdateSpecCalcResamplingProgress;
//Dispose.
_resamplingParam.ClearXYDataList();
//if resampling result is empty, quit remove contaminant peak.
if (resamplingList.Count == 0)
{
_resampling.Result.Dispose();
return;
}
//Garbage collect.
GC.Collect();
// Countermeasure to OutOfBoundsException.
// Max of List and Array Index is "int".
// Max Index of XYDataPoints is bigger than maximum integer.
// Maximum uint = (Maximum int) * 2 + 1.
ClrDataPoints[] subtractLowerXICList = null;
ClrDataPoints[] subtractHigherXICList = null;
ClrDataPoints subtractHighestXICList = null;
bool complete = true;
// Create Baseline subtracted XIC.
if (CreateBaselineSubtractedXIC(
pfiw,
resamplingList,
ms1List,
spvw,
ref subtractLowerXICList,
ref subtractHigherXICList,
ref subtractHighestXICList))
{
//Create XIC Complete.
uint count = (uint)(subtractHighestXICList == null ? 0 : 1);
count += (uint)subtractLowerXICList.Length;
count += (uint)subtractHigherXICList.Length;
//Replace intensity of resampled spectrum
for (int i = 0; i < resamplingList.Count; i++)
{
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.WRITE_TO_TEMPORARY,
i, resamplingList.Count);
}
if (StopFlag)
{
complete = false;
break;
}
try
{
using (StreamWriter sw = new StreamWriter(tempDir + @"\Scan" + i.ToString() + ".csv"))
{
for (uint j = 0; j < subtractLowerXICList.Length; j++)
{
if (j <= int.MaxValue)
{
sw.WriteLine(resamplingList[i].getX(j).ToString() + ","
+ subtractLowerXICList[(int)j].getY((uint)i).ToString());
}
else if (j == uint.MaxValue)
{
sw.WriteLine(resamplingList[i].getX(j).ToString() + ","
+ subtractHighestXICList.getY((uint)i).ToString());
}
else
{
sw.WriteLine(resamplingList[i].getX(j).ToString() + ","
+ subtractHigherXICList[(int)(j - int.MaxValue)].getY((uint)i).ToString());
}
}
}
}
catch
{
complete = false;
break;
}
}
}
else
{
complete = false;
}
int scanNumbers = resamplingList.Count;
foreach (ClrDataPoints pts in subtractLowerXICList)
{
if (pts == null)
{
break;
}
pts.clearPoints();
pts.Dispose();
}
foreach (ClrDataPoints pts in subtractHigherXICList)
{
pts.clearPoints();
pts.Dispose();
}
if (complete == false)
{
return;
}
foreach (ClrDataPoints pts in resamplingList)
{
pts.Dispose();
}
if (subtractHighestXICList != null)
{
subtractHighestXICList.clearPoints();
subtractHighestXICList.Dispose();
}
spvw.clear();
spvw.Dispose();
//Garbage collect.
GC.Collect();
if (StopFlag || !complete)
{
return;
}
for (int i = 0; i < scanNumbers; i++)
{
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.READ_FROM_TEMPORARY,
i, scanNumbers);
}
using (StreamReader sr = new StreamReader(tempDir + @"\Scan" + i.ToString() + ".csv"))
{
ClrDataPoints pts = new ClrDataPoints();
while (!sr.EndOfStream)
{
string[] splitLine = sr.ReadLine().Split(',');
double x = double.Parse(splitLine[0]);
double y = double.Parse(splitLine[1]);
pts.addPoint(x, y);
}
result.AddResult(pts, ms1List[i]);
}
}
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.COMPLETE,
1, 1);
}
Result = result;
GC.Collect();
return;
}
/// <summary>
/// Create Temporal XIC Files.
/// </summary>
/// <param name="subtractLowerXICList">Subtracted Lower XIC List</param>
/// <param name="subtractHigherXICList">Subtracted Higher XIC List</param>
/// <param name="subtractHighestXICList">Subtracted Highest XIC List</param>
/// <param name="resamplingList">Resampling List</param>
/// <param name="tempDir">Temporal Directory</param>
/// <returns>Result</returns>
private bool CreateTempXICFiles(
ClrDataPoints[] subtractLowerXICList,
ClrDataPoints[] subtractHigherXICList,
ClrDataPoints subtractHighestXICList,
List <ClrDataPoints> resamplingList,
string tempDir)
{
uint count = (uint)(subtractHighestXICList == null ? 0 : 1);
count += (uint)subtractLowerXICList.Length;
count += (uint)subtractHigherXICList.Length;
//Replace intensity of resampled spectrum
for (int i = 0; i < resamplingList.Count; i++)
{
if (UpdateProgress != null)
{
UpdateProgress(
PROGRESS_REMOVECONTAMINANT_PHASE.WRITE_TO_TEMPORARY,
i, resamplingList.Count);
}
if (StopFlag)
{
return(false);
}
try
{
using (StreamWriter sw = new StreamWriter(tempDir + @"\Scan" + i.ToString() + ".csv"))
{
for (uint j = 0; j < count; j++)
{
int xicIndex = 0;
double x = resamplingList[i].getX(j);
if (x < _resamplingParam.OutputLowerRange || _resamplingParam.OutputHigherRange < x)
{
continue;
}
if (j <= int.MaxValue)
{
sw.WriteLine(x.ToString() + "," + subtractLowerXICList[(int)j].getY((uint)xicIndex).ToString());
}
else if (j == uint.MaxValue)
{
sw.WriteLine(x + "," + subtractHighestXICList.getY((uint)xicIndex).ToString());
}
else
{
sw.WriteLine(x + "," + subtractHigherXICList[(int)(j - int.MaxValue)].getY((uint)xicIndex).ToString());
}
xicIndex++;
}
}
}
catch
{
return(false);
}
}
return(true);
}
