public static void TestFlashLFQ()
{
// get the raw file paths
RawFileInfo raw = new RawFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"));
RawFileInfo mzml = new RawFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"));
// create some PSMs
Identification id1 = new Identification(raw, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <string> {
"MyProtein"
});
Identification id2 = new Identification(raw, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.05811, 2, new List <string> {
"MyProtein"
});
Identification id3 = new Identification(mzml, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <string> {
"MyProtein"
});
Identification id4 = new Identification(mzml, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.05811, 2, new List <string> {
"MyProtein"
});
// create the FlashLFQ engine
FlashLFQEngine engine = new FlashLFQEngine(new List <Identification> {
id1, id2, id3, id4
});
// run the engine
var results = engine.Run();
// check raw results
Assert.That(results.peaks[raw].Count == 1);
Assert.That(results.peaks[raw].First().intensity > 0);
Assert.That(!results.peaks[raw].First().isMbrFeature);
Assert.That(results.peptideBaseSequences["EGFQVADGPLYR"].intensities[raw] > 0);
Assert.That(results.peptideModifiedSequences["EGFQVADGPLYR"].intensities[raw] > 0);
Assert.That(results.proteinGroups["MyProtein"].intensities[raw] > 0);
// check mzml results
Assert.That(results.peaks[mzml].Count == 1);
Assert.That(results.peaks[mzml].First().intensity > 0);
Assert.That(!results.peaks[mzml].First().isMbrFeature);
Assert.That(results.peptideBaseSequences["EGFQVADGPLYR"].intensities[mzml] > 0);
Assert.That(results.peptideModifiedSequences["EGFQVADGPLYR"].intensities[mzml] > 0);
Assert.That(results.proteinGroups["MyProtein"].intensities[mzml] > 0);
// test peak output
List <string> output = new List <string>()
{
FlashLFQ.ChromatographicPeak.TabSeparatedHeader
};
foreach (var peak in results.peaks.SelectMany(p => p.Value))
{
output.Add(peak.ToString());
}
Assert.That(output.Count == 3);
// test peptide base sequence output
output = new List <string>()
{
Peptide.TabSeparatedHeader
};
foreach (var pep in results.peptideBaseSequences)
{
output.Add(pep.Value.ToString());
}
Assert.That(output.Count == 2);
// test peptide mod sequence output
output = new List <string>()
{
Peptide.TabSeparatedHeader
};
foreach (var pep in results.peptideModifiedSequences)
{
output.Add(pep.Value.ToString());
}
Assert.That(output.Count == 2);
// test protein output
output = new List <string>()
{
ProteinGroup.TabSeparatedHeader
};
foreach (var protein in results.proteinGroups)
{
output.Add(protein.Value.ToString());
}
Assert.That(output.Count == 2);
}
public static void TestMergePeaks()
{
string fileToWrite = "myMzml.mzML";
string peptide = "PEPTIDE";
double intensity = 1e6;
Loaders.LoadElements(Path.Combine(TestContext.CurrentContext.TestDirectory, @"elements.dat"));
// generate mzml file
MsDataScan[] scans = new MsDataScan[5];
double[] intensityMultipliers = { 1, 3, 1, 1, 1 };
for (int s = 0; s < scans.Length; s++)
{
ChemicalFormula cf = new Proteomics.AminoAcidPolymer.Peptide(peptide).GetChemicalFormula();
IsotopicDistribution dist = IsotopicDistribution.GetDistribution(cf, 0.125, 1e-8);
double[] mz = dist.Masses.Select(v => v.ToMz(1)).ToArray();
double[] intensities = dist.Intensities.Select(v => v * intensity * intensityMultipliers[s]).ToArray();
if (s == 2 || s == 3)
{
mz = new[] { 401.0 };
intensities = new[] { 1000.0 };
}
// add the scan
scans[s] = new MsDataScan(massSpectrum: new MzSpectrum(mz, intensities, false), oneBasedScanNumber: s + 1, msnOrder: 1, isCentroid: true,
polarity: Polarity.Positive, retentionTime: 1.0 + s / 10.0, scanWindowRange: new MzRange(400, 1600), scanFilter: "f",
mzAnalyzer: MZAnalyzerType.Orbitrap, totalIonCurrent: intensities.Sum(), injectionTime: 1.0, noiseData: null, nativeId: "scan=" + (s + 1));
}
// write the .mzML
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(new FakeMsDataFile(scans),
Path.Combine(TestContext.CurrentContext.TestDirectory, fileToWrite), false);
// set up spectra file info
SpectraFileInfo file1 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, fileToWrite), "", 0, 0, 0);
// create some PSMs
var pg = new ProteinGroup("MyProtein", "gene", "org");
Identification id1 = new Identification(file1, peptide, peptide,
new Proteomics.AminoAcidPolymer.Peptide(peptide).MonoisotopicMass, 1.1 + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id2 = new Identification(file1, peptide, peptide,
new Proteomics.AminoAcidPolymer.Peptide(peptide).MonoisotopicMass, 1.4 + 0.001, 1, new List <ProteinGroup> {
pg
});
// create the FlashLFQ engine
FlashLFQEngine engine = new FlashLFQEngine(new List <Identification> {
id1, id2
});
// run the engine
var results = engine.Run();
ChromatographicPeak peak = results.Peaks.First().Value.First();
Assert.That(results.Peaks.First().Value.Count == 1);
Assert.That(peak.Apex.RetentionTime == 1.1);
}
public static void TestFlashLfqNormalization()
{
// ********************************* check biorep normalization *********************************
// get the raw file paths
SpectraFileInfo raw = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "a", 0, 0, 0);
SpectraFileInfo mzml = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "a", 1, 0, 0);
// create some PSMs
var pg = new ProteinGroup("MyProtein", "gene", "org");
Identification id1 = new Identification(raw, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
Identification id2 = new Identification(mzml, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
// create the FlashLFQ engine
var results = new FlashLFQEngine(new List <Identification> {
id1, id2
}, normalize: true).Run();
// check that biorep normalization worked
int int1 = (int)System.Math.Round(results.Peaks[mzml].First().Intensity, 0);
int int2 = (int)System.Math.Round(results.Peaks[raw].First().Intensity, 0);
Assert.That(int1 > 0);
Assert.That(int1 == int2);
// ********************************* check condition normalization *********************************
raw = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "a", 0, 0, 0);
mzml = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "b", 0, 0, 0);
id1 = new Identification(raw, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
id2 = new Identification(mzml, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
results = new FlashLFQEngine(new List <Identification> {
id1, id2
}, normalize: true).Run();
int int3 = (int)System.Math.Round(results.Peaks[mzml].First().Intensity, 0);
int int4 = (int)System.Math.Round(results.Peaks[raw].First().Intensity, 0);
Assert.That(int3 > 0);
Assert.That(int3 == int4);
// ********************************* check techrep normalization *********************************
raw = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "a", 0, 0, 0);
mzml = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "a", 0, 1, 0);
id1 = new Identification(raw, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
id2 = new Identification(mzml, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
results = new FlashLFQEngine(new List <Identification> {
id1, id2
}, normalize: true).Run();
int int5 = (int)System.Math.Round(results.Peaks[mzml].First().Intensity, 0);
int int6 = (int)System.Math.Round(results.Peaks[raw].First().Intensity, 0);
Assert.That(int5 > 0);
Assert.That(int5 == int6);
Assert.That(int1 == int3);
Assert.That(int1 == int5);
// ********************************* check fraction normalization *********************************
raw = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "a", 0, 0, 0);
var raw2 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "a", 0, 0, 1);
mzml = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "a", 1, 0, 0);
var mzml2 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "a", 1, 0, 1);
id1 = new Identification(raw, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
id2 = new Identification(raw2, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
var id3 = new Identification(mzml, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
var id4 = new Identification(mzml2, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pg
});
results = new FlashLFQEngine(new List <Identification> {
id1, id2, id3, id4
}, normalize: true).Run();
int int7 = (int)System.Math.Round(results.PeptideBaseSequences["EGFQVADGPLYR"].GetIntensity(raw) + results.PeptideBaseSequences["EGFQVADGPLYR"].GetIntensity(raw2));
int int8 = (int)System.Math.Round(results.PeptideBaseSequences["EGFQVADGPLYR"].GetIntensity(mzml) + results.PeptideBaseSequences["EGFQVADGPLYR"].GetIntensity(mzml2));
Assert.That(int7 > 0);
Assert.That(int7 == int8);
}
public static void TestFlashLfqMatchBetweenRunsProteinQuant()
{
List <string> filesToWrite = new List <string> {
"mzml_1", "mzml_2"
};
List <string> pepSequences = new List <string> {
"PEPTIDE", "PEPTIDEV", "PEPTIDEVV", "PEPTIDEVVV", "PEPTIDEVVVV"
};
double intensity = 1e6;
double[] file1Rt = new double[] { 1.01, 1.02, 1.03, 1.04, 1.05 };
double[] file2Rt = new double[] { 1.015, 1.030, 1.036, 1.050, 1.065 };
Loaders.LoadElements(Path.Combine(TestContext.CurrentContext.TestDirectory, @"elements.dat"));
// generate mzml files (5 peptides each)
for (int f = 0; f < filesToWrite.Count; f++)
{
// 1 MS1 scan per peptide
MsDataScan[] scans = new MsDataScan[5];
for (int p = 0; p < pepSequences.Count; p++)
{
ChemicalFormula cf = new Proteomics.AminoAcidPolymer.Peptide(pepSequences[p]).GetChemicalFormula();
IsotopicDistribution dist = IsotopicDistribution.GetDistribution(cf, 0.125, 1e-8);
double[] mz = dist.Masses.Select(v => v.ToMz(1)).ToArray();
double[] intensities = dist.Intensities.Select(v => v * intensity).ToArray();
double rt;
if (f == 0)
{
rt = file1Rt[p];
}
else
{
rt = file2Rt[p];
}
// add the scan
scans[p] = new MsDataScan(massSpectrum: new MzSpectrum(mz, intensities, false), oneBasedScanNumber: p + 1, msnOrder: 1, isCentroid: true,
polarity: Polarity.Positive, retentionTime: rt, scanWindowRange: new MzRange(400, 1600), scanFilter: "f",
mzAnalyzer: MZAnalyzerType.Orbitrap, totalIonCurrent: intensities.Sum(), injectionTime: 1.0, noiseData: null, nativeId: "scan=" + (p + 1));
}
// write the .mzML
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(new FakeMsDataFile(scans),
Path.Combine(TestContext.CurrentContext.TestDirectory, filesToWrite[f] + ".mzML"), false);
}
// set up spectra file info
SpectraFileInfo file1 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, filesToWrite[0] + ".mzML"), "a", 0, 0, 0);
SpectraFileInfo file2 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, filesToWrite[1] + ".mzML"), "a", 1, 0, 0);
// create some PSMs
var pg = new ProteinGroup("MyProtein", "gene", "org");
var myMbrProteinGroup = new ProteinGroup("MyMbrProtein", "MbrGene", "org");
Identification id1 = new Identification(file1, "PEPTIDE", "PEPTIDE",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDE").MonoisotopicMass, file1Rt[0] + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id2 = new Identification(file1, "PEPTIDEV", "PEPTIDEV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEV").MonoisotopicMass, file1Rt[1] + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id3 = new Identification(file1, "PEPTIDEVV", "PEPTIDEVV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEVV").MonoisotopicMass, file1Rt[2] + 0.001, 1, new List <ProteinGroup> {
myMbrProteinGroup
});
Identification id4 = new Identification(file1, "PEPTIDEVVV", "PEPTIDEVVV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEVVV").MonoisotopicMass, file1Rt[3] + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id5 = new Identification(file1, "PEPTIDEVVVV", "PEPTIDEVVVV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEVVVV").MonoisotopicMass, file1Rt[4] + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id6 = new Identification(file2, "PEPTIDE", "PEPTIDE",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDE").MonoisotopicMass, file2Rt[0] + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id7 = new Identification(file2, "PEPTIDEV", "PEPTIDEV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEV").MonoisotopicMass, file2Rt[1] + 0.001, 1, new List <ProteinGroup> {
pg
});
// missing ID 8 - MBR feature
Identification id9 = new Identification(file2, "PEPTIDEVVV", "PEPTIDEVVV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEVVV").MonoisotopicMass, file2Rt[3] + 0.001, 1, new List <ProteinGroup> {
pg
});
Identification id10 = new Identification(file2, "PEPTIDEVVVV", "PEPTIDEVVVV",
new Proteomics.AminoAcidPolymer.Peptide("PEPTIDEVVVV").MonoisotopicMass, file2Rt[4] + 0.001, 1, new List <ProteinGroup> {
pg
});
// test with top3 protein quant engine
FlashLFQEngine engine = new FlashLFQEngine(new List <Identification> {
id1, id2, id3, id4, id5, id6, id7, id9, id10
}, matchBetweenRuns: true);
var results = engine.Run();
Assert.That(results.ProteinGroups["MyMbrProtein"].GetIntensity(file1) > 0);
Assert.That(results.ProteinGroups["MyMbrProtein"].GetIntensity(file2) == 0);
// test with advanced protein quant engine
engine = new FlashLFQEngine(new List <Identification> {
id1, id2, id3, id4, id5, id6, id7, id9, id10
}, matchBetweenRuns: true, advancedProteinQuant: true);
results = engine.Run();
Assert.That(results.ProteinGroups["MyMbrProtein"].GetIntensity(file1) > 0);
Assert.That(results.ProteinGroups["MyMbrProtein"].GetIntensity(file2) == 0);
}
public static void TestFlashLfqAdvancedProteinQuant()
{
List <string> filesToWrite = new List <string> {
"mzml_1", "mzml_2"
};
List <string> pepSequences = new List <string> {
"PEPTIDE", "MYPEPTIDE", "VVVVVPEPTIDE"
};
double[,] amounts = new double[2, 3] {
{ 1000000, 1000000, 1000000 },
{ 2000000, 2000000, 900000 }
};
Loaders.LoadElements(Path.Combine(TestContext.CurrentContext.TestDirectory, @"elements.dat"));
// generate mzml files (3 peptides each)
for (int f = 0; f < filesToWrite.Count; f++)
{
// 1 MS1 scan per peptide
MsDataScan[] scans = new MsDataScan[3];
for (int p = 0; p < pepSequences.Count; p++)
{
ChemicalFormula cf = new Proteomics.AminoAcidPolymer.Peptide(pepSequences[p]).GetChemicalFormula();
IsotopicDistribution dist = IsotopicDistribution.GetDistribution(cf, 0.125, 1e-8);
double[] mz = dist.Masses.Select(v => v.ToMz(1)).ToArray();
double[] intensities = dist.Intensities.Select(v => v * amounts[f, p]).ToArray();
// add the scan
scans[p] = new MsDataScan(massSpectrum: new MzSpectrum(mz, intensities, false), oneBasedScanNumber: p + 1, msnOrder: 1, isCentroid: true,
polarity: Polarity.Positive, retentionTime: 1.0 + (p / 10.0), scanWindowRange: new MzRange(400, 1600), scanFilter: "f",
mzAnalyzer: MZAnalyzerType.Orbitrap, totalIonCurrent: intensities.Sum(), injectionTime: 1.0, noiseData: null, nativeId: "scan=" + (p + 1));
}
// write the .mzML
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(new FakeMsDataFile(scans),
Path.Combine(TestContext.CurrentContext.TestDirectory, filesToWrite[f] + ".mzML"), false);
}
// set up spectra file info
SpectraFileInfo file1 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, filesToWrite[0] + ".mzML"), "a", 0, 0, 0);
SpectraFileInfo file2 = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, filesToWrite[1] + ".mzML"), "a", 1, 0, 0);
// create some PSMs
var pg = new ProteinGroup("MyProtein", "gene", "org");
Identification id1 = new Identification(file1, "PEPTIDE", "PEPTIDE", 799.35996, 1.01, 1, new List <ProteinGroup> {
pg
});
Identification id2 = new Identification(file1, "MYPEPTIDE", "MYPEPTIDE", 1093.46377, 1.11, 1, new List <ProteinGroup> {
pg
});
Identification id3 = new Identification(file1, "VVVVVPEPTIDE", "VVVVVPEPTIDE", 1294.70203, 1.21, 1, new List <ProteinGroup> {
pg
});
Identification id4 = new Identification(file2, "PEPTIDE", "PEPTIDE", 799.35996, 1.01, 1, new List <ProteinGroup> {
pg
});
Identification id5 = new Identification(file2, "MYPEPTIDE", "MYPEPTIDE", 1093.46377, 1.11, 1, new List <ProteinGroup> {
pg
});
Identification id6 = new Identification(file2, "VVVVVPEPTIDE", "VVVVVPEPTIDE", 1294.70203, 1.21, 1, new List <ProteinGroup> {
pg
});
// create the FlashLFQ engine
FlashLFQEngine engine = new FlashLFQEngine(new List <Identification> {
id1, id2, id3, id4, id5, id6
}, normalize: false, advancedProteinQuant: true);
// run the engine
var results = engine.Run();
// third peptide should be low-weighted
// protein should be ~sum of first two peptide intensities (a little lower, because some smaller isotope peaks get skipped)
double file1ProteinIntensity = results.ProteinGroups["MyProtein"].GetIntensity(file1);
Assert.That(file1ProteinIntensity < 2e6);
Assert.That(file1ProteinIntensity > 1e6);
double file2ProteinIntensity = results.ProteinGroups["MyProtein"].GetIntensity(file2);
Assert.That(file2ProteinIntensity < 4e6);
Assert.That(file2ProteinIntensity > 3e6);
}
public static void TestFlashLfqMergeResults()
{
SpectraFileInfo rawA = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "a", 0, 0, 0);
SpectraFileInfo mzmlA = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "a", 0, 1, 0);
// create some PSMs
var pgA = new ProteinGroup("MyProtein", "gene", "org");
Identification id1A = new Identification(rawA, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pgA
});
Identification id2A = new Identification(rawA, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.05811, 2, new List <ProteinGroup> {
pgA
});
Identification id3A = new Identification(mzmlA, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pgA
});
Identification id4A = new Identification(mzmlA, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.05811, 2, new List <ProteinGroup> {
pgA
});
// create the FlashLFQ engine
FlashLFQEngine engineA = new FlashLFQEngine(new List <Identification> {
id1A, id2A, id3A, id4A
});
// run the engine
var resultsA = engineA.Run();
SpectraFileInfo rawB = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-raw.raw"), "b", 0, 0, 0);
SpectraFileInfo mzmlB = new SpectraFileInfo(Path.Combine(TestContext.CurrentContext.TestDirectory, @"sliced-mzml.mzml"), "b", 0, 1, 0);
// create some PSMs
var pgB = new ProteinGroup("MyProtein", "gene", "org");
Identification id1 = new Identification(rawB, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pgB
});
Identification id2 = new Identification(rawB, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.05811, 2, new List <ProteinGroup> {
pgB
});
Identification id3 = new Identification(mzmlB, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.12193, 2, new List <ProteinGroup> {
pgB
});
Identification id4 = new Identification(mzmlB, "EGFQVADGPLYR", "EGFQVADGPLYR", 1350.65681, 94.05811, 2, new List <ProteinGroup> {
pgB
});
// create the FlashLFQ engine
FlashLFQEngine engineB = new FlashLFQEngine(new List <Identification> {
id1, id2, id3, id4
});
// run the engine
var resultsB = engineB.Run();
resultsA.MergeResultsWith(resultsB);
Assert.AreEqual(4, resultsA.Peaks.Count);
Assert.AreEqual(1, resultsA.PeptideBaseSequences.Count);
Assert.AreEqual(1, resultsA.PeptideModifiedSequences.Count);
Assert.AreEqual(1, resultsA.ProteinGroups.Count);
Assert.AreEqual(4, resultsA.SpectraFiles.Count);
}
