public void Get3DElutionTest1()
{
var peaksFile = FileRefs.PeakDataFiles.OrbitrapPeakFile_scans5500_6500;
var orbiFile = FileRefs.RawDataMSFiles.OrbitrapStdFile1;
var run = RunUtilities.CreateAndLoadPeaks(orbiFile, peaksFile);
Assert.IsNotNull(run);
Assert.IsTrue(run.ResultCollection.MSPeakResultList.Count > 0);
var extractor = new IsotopicProfileElutionExtractor();
var minScan = 5900;
var maxScan = 6300;
double minMZ = 749;
double maxMZ = 754;
int[] scans;
float[] intensities;
double[] mzBinVals;
extractor.Get3DElutionProfileFromPeakLevelData(run, minScan, maxScan, minMZ, maxMZ, out scans, out mzBinVals, out intensities);
var intensities2D = extractor.GetIntensitiesAs2DArray();
Console.WriteLine(extractor.OutputElutionProfileAsString());
}
public void Get3DElutionAndExportToFileTest1()
{
var peaksFile = FileRefs.PeakDataFiles.OrbitrapPeakFile_scans5500_6500;
var orbiFile = FileRefs.RawDataMSFiles.OrbitrapStdFile1;
var run = RunUtilities.CreateAndLoadPeaks(orbiFile, peaksFile);
var outputFile = Path.Combine(run.DataSetPath, run.DatasetName + "_sample3DelutionProfile.txt");
Assert.IsNotNull(run);
Assert.IsTrue(run.ResultCollection.MSPeakResultList.Count > 0);
var extractor = new IsotopicProfileElutionExtractor();
var minScan = 5900;
var maxScan = 6300;
double minMZ = 749;
double maxMZ = 754;
int[] scans;
float[] intensities;
double[] mzBinVals;
extractor.Get3DElutionProfileFromPeakLevelData(run, minScan, maxScan, minMZ, maxMZ, out scans, out mzBinVals, out intensities);
var intensities2D = extractor.GetIntensitiesAs2DArray();
extractor.OutputElutionProfileToFile(outputFile);
}
public void Get3DElutionAndExportToFileTest1()
{
var rawFile = @"\\protoapps\UserData\Fujimoto\TopDownPaperData\FINAL_DATA\_004\SBEP_STM_004_02272012_Aragon.raw";
var peaksFile = @"\\protoapps\UserData\Fujimoto\TopDownPaperData\FINAL_DATA\_004\SBEP_STM_004_02272012_Aragon_peaks.txt";
var run = RunUtilities.CreateAndLoadPeaks(rawFile, peaksFile);
//var run = new RunFactory().CreateRun(rawFile);
var outputFile = @"\\protoapps\UserData\Fujimoto\TopDownPaperData\FINAL_DATA\_004\3D_PLOT\3DelutionProfile.txt";
Assert.IsNotNull(run);
Assert.IsTrue(run.ResultCollection.MSPeakResultList.Count > 0);
var extractor = new IsotopicProfileElutionExtractor();
var minScan = 3270;
var maxScan = 3350;
double minMZ = 700;
double maxMZ = 1700;
int[] scans;
float[] intensities;
double[] mzBinVals;
extractor.Get3DElutionProfileFromPeakLevelData(run, minScan, maxScan, minMZ, maxMZ, out scans, out mzBinVals, out intensities);
var intensities2D = extractor.GetIntensitiesAs2DArray();
extractor.OutputElutionProfileToFile(outputFile);
}