/// <summary>
/// Calculate the relative intensities.
/// </summary>
/// <param name="mgfScan">The scan.</param>
/// <returns>The scan with normalised intensities.</returns>
private static RawScan CalcRelativeIntVals(RawScan mgfScan)
{
// Get the maximum intensity in the scan
double maxInt = mgfScan.Intencities.Max();
// Create a temporary list of intensities
List <double> intVals = new List <double>();
// Create a temporary list of M/Z-values
List <double> mzVals = new List <double>();
// Loop through all of the intensities
for (int i = 0; i <= mgfScan.Intencities.Length - 1; i++)
{
// Normalise the intensities
double normIntVal = Math.Round(mgfScan.Intencities[i] / maxInt * 100);
// If the normalised intensity is grater than 0, add the notmalised intensity and the current M/Z-value to their respective lists
if (normIntVal > 0)
{
intVals.Add(normIntVal);
mzVals.Add(mgfScan.MzValues[i]);
}
}
// Set the new intensities
mgfScan.Intencities = intVals.ToArray();
// Set the new M/Z-values
mgfScan.MzValues = mzVals.ToArray();
// Return the new scan
return(mgfScan);
}
/// <summary>
/// Add the info for a potential citrullination.
/// </summary>
/// <param name="index">The index of the potential citrullination.</param>
private void AddPotCitInfo(int index)
{
// Set the parent mass
double pMass = 1.007276470;
// Get the spectrum
XTSpectrum argSpec = valKVP.Key;
// Get the scan
RawScan potCitScan = valKVP.Value[index];
string scanIDProtein = string.Format("{0} / {1}", potCitScan.ScanNumber, argSpec.SpectrumLabel.Split('|')[1]);
// Set the scan id
metroLabelCitID.Text = scanIDProtein;
// Set the parent mass
metroLabelCitPMass.Text = Math.Round((potCitScan.PreCursorMz * potCitScan.Charge) - ((potCitScan.Charge - 1) * pMass), 3).ToString();
// Set the charge
metroLabelCitCharge.Text = potCitScan.Charge.ToString();
// Set the sequence
metroLabelCitSeq.Text = string.Format("({0})", argSpec.Proteins[0].DoaminSeq);
// Set the retention time for the arginine spectrum
metroLabelCitRTime.Text = string.Format("{0} sec.", potCitScan.RetentionTime);
// Set the retention time for the MS1 Serie spectrum
metroLabelPotCitMS1RTime.Text = string.Format("{0} sec.", potCitScan.RetentionTime);
// Set the filename
metroLabelPotCitFileName.Text = potCitScan.OriginalFileName.Split('.')[0];
// Set the scores
metroLabelCitScore.Text = potCitScan.CitScore.ToString();
metroLabelMatchScore.Text = potCitScan.MatchScore.ToString();
}
/// <summary>
/// Calculate CitScore and MatchScore for the complementary cit scan.
/// </summary>
/// <param name="mainArgSpectrum">The main arginine spectrum.</param>
/// <param name="complCitScan">The complementary cit scan.</param>
/// <returns>The scored scan.</returns>
private static RawScan ScoreCitComplSpectrum(XTSpectrum mainArgSpectrum, RawScan complCitScan)
{
double citScore;
//Validate the fragmentation.
if (ValidateSpectrumFragmentation(complCitScan, mainArgSpectrum.SpectrumAminoAcidSequence))
{
// Calculate CitScore
citScore = IsIsoCyanicAcidLossPresentMs1(complCitScan) ? 10 : 0;
//citScore += CountIsoCyanicAcidLossPresentMs2(mainArgSpectrum, complCitScan) * 1;
citScore = -Math.Log10(0.05);
citScore += CountIsoCyanicAcidLossPresentMs2(complCitScan, GetIndexOfCitrullinationFromArg(mainArgSpectrum), mainArgSpectrum.SpectrumAminoAcidSequence);
}
else
{
// If the fragmentation is invalid, set CitScore to 0
citScore = 0;
complCitScan.IsoCyanicLossMzMs2 = new double[0];
}
// Set the CitScore
complCitScan.CitScore = Math.Round(citScore, 1);
// Score match between spectra
complCitScan = ScoreMatchMainArgComplCit(mainArgSpectrum, complCitScan);
// Return spectra
return(complCitScan);
}
/// <summary>
/// Find potential citrullination parent in MS1.
/// </summary>
/// <param name="scanMS2">The MS2 scan.</param>
/// <returns>The MS2 spectrum with the new information.</returns>
internal static RawScan FindPotCitParentMS1Scan(RawScan scanMS2)
{
// Loop through each of the input files
foreach (Input input in FileReader.inputFiles)
{
// Get the filename of the input file
string inputFileName = input.FilePath.Split('\\').Last();
// Check if input filename matches the original filename of the MS2 scan
if (scanMS2.OriginalFileName == inputFileName)
{
// Loop through each of the MS1 scans
foreach (RawScan s in input.MS1Scans)
{
// Check if the MS2 parent scan number matches the MS1 scan number
if (scanMS2.ParentScanNumber == s.ScanNumber)
{
// If so: Set the MS1 scan as the parent scan of MS2
scanMS2.ParentScan = s;
// Set MS2 to be an non-orphan
scanMS2.Orphan = false;
// Break and continue with the next scan
break;
}
else
{
// If not: Set the scan to be an orphan
scanMS2.Orphan = true;
}
}
}
}
// Return the scan with the new information
return(scanMS2);
}
/// <summary>
/// Add the next potnetial cirullination MS1 series.
/// </summary>
/// <param name="scanMS1">The MS1 scan.</param>
private void AddNextPotCitMS1Series(RawScan scanMS1)
{
//Removes old series:
chartPotCitMS1.Series.Remove(chartPotCitMS1.Series["Serie"]);
//Add Data:
chartPotCitMS1.Series.Add("Serie");
chartPotCitMS1.Series["Serie"].ChartType = SeriesChartType.StackedColumn;
chartPotCitMS1.Series["Serie"].AxisLabel = "m/z";
chartPotCitMS1.Series["Serie"]["PixelPointWidth"] = "2";
double[] mzVals = scanMS1.ParentScan.MzValues;
double[] intVals = scanMS1.ParentScan.Intencities;
for (int i = 0; i <= mzVals.Length - 1; i++)
{
chartPotCitMS1.Series["Serie"].Points.AddXY(mzVals[i], intVals[i]);
}
chartPotCitMS1.Series["Serie"].ChartArea = "ChartArea";
chartPotCitMS1.Legends.Clear();
double ms2PrecursorMzVal = scanMS1.PreCursorMz;
double tolerance = 0.05;
for (int i = 0; i <= chartPotCitMS1.Series["Serie"].Points.Count() - 1; i++)
{
double error = Math.Abs(chartPotCitMS1.Series["Serie"].Points[i].XValue - ms2PrecursorMzVal);
if (error <= tolerance)
{
chartPotCitMS1.Series["Serie"].Points[i].Color = Color.Blue;
}
if (chartPotCitMS1.Series["Serie"].Points[i].XValue == scanMS1.IsoCyanicMzMs1)
{
chartPotCitMS1.Series["Serie"].Points[i].Color = Color.Cyan;
}
}
//Add X-Axis Maximum to chart:
int xAxisMax = (int)Math.Ceiling(mzVals.Last() / 100) * 100;
chartPotCitMS1.ChartAreas["ChartArea"].AxisX.Maximum = xAxisMax;
//Make Custom Labels for X-Axis, interval 100:
int endIndex = xAxisMax / 100;
for (int i = 1; i <= endIndex; i++)
{
int index = i * 100;
chartPotCitMS1.ChartAreas["ChartArea"].AxisX.CustomLabels.Add(index - 25, index + 25, string.Format("{0}", index), 2, LabelMarkStyle.None, GridTickTypes.TickMark);
}
}
/// <summary>
/// Find the MS2 precursor peak the MS1 scans.
/// </summary>
/// <param name="precursorMass">The precursor mass.</param>
/// <param name="scanMS1">The MS1 scan.</param>
/// <returns>The intensity for the precursor peak.</returns>
internal static double FindMS2PrecursorPeakIntInMS1(double precursorMass, RawScan scanMS1)
{
// Set a temporary intensity value
double intVal = 0;
// Loop through of the M/Z values in the MS1 scan
for (int i = 0; i <= scanMS1.MzValues.Count() - 1; i++)
{
// If the M/Z-value matches the precursor mass, set the intensity.
if (scanMS1.MzValues[i] == precursorMass)
{
intVal = scanMS1.Intencities[i];
}
}
// Return the intensity for the precursor peak
return(intVal);
}
/// <summary>
/// Score the arginine spectra.
/// </summary>
/// <param name="inputSpectra">The dictionary with the arginine spectra to be scored and their complementary citrullinated spectra.</param>
/// <returns>he dictionary with the scored spectra an their complementary citrullinated spectra.</returns>
internal static Dictionary <XTSpectrum, List <RawScan> > ScoreArginineSpectra(Dictionary <XTSpectrum, List <RawScan> > inputSpectra)
{
// Create a temporary dictionary of scored spectra
Dictionary <XTSpectrum, List <RawScan> > scoredSpectra = new Dictionary <XTSpectrum, List <RawScan> >();
// Loop throguh all of the spectra keyvaluepairs
foreach (KeyValuePair <XTSpectrum, List <RawScan> > spectrum in inputSpectra)
{
// Get the arginine spectrum and set the array of isocyanic loss m/z in order to prevent error
XTSpectrum argSpectrum = spectrum.Key;
argSpectrum.IsoCyanicLossMzMs2 = new double[0];
List <RawScan> scoredCompCitScans = new List <RawScan>();
// Loop trough all of the complementary cit spectra
foreach (RawScan citScan in spectrum.Value)
{
// Calculate the score
RawScan scoredScan = ScoreCitComplSpectrum(argSpectrum, citScan);
// Add the score to the list of cit scans
scoredCompCitScans.Add(scoredScan);
}
// Sort the list
var scoredCompSpectraSorted = from x in scoredCompCitScans
orderby x.MatchScore descending
select x;
scoredCompCitScans = scoredCompSpectraSorted.ToList();
scoredSpectra.Add(argSpectrum, scoredCompCitScans);
}
// Sort dictionary
var sortedScoredSpectra = (from x in scoredSpectra
orderby x.Key.CitScore descending
select x).ToDictionary(x => x.Key, x => x.Value);
// Add spectra above cut-off if set to do so.
if (ScoreSettings.IncludeCutOff)
{
// Add to quantification
AddArgSpectraAboveCutOffToQuantification(sortedScoredSpectra);
}
// Return the sorted scored spectra
return(sortedScoredSpectra);
}
/// <summary>
/// Handle orphan scan.
/// </summary>
/// <param name="scanMS2">The MS2 scan.</param>
/// <returns>The MS2 scan with a "false" parent.</returns>
internal static RawScan HandleOrphanScans(RawScan scanMS2)
{
// Create an array of MZ-values
double[] valMZ = { 100, 300, 500, 700, 900, 1100, 1300, scanMS2.PreCursorMz };
// Create an array of intensities
double[] valInt = { 30, 50, 100, 70, 40, 10, 20, 60 };
// Create a parent scan
var scanParent = new RawScan {
MzValues = valMZ, RetentionTime = 0, Intencities = valInt, TotalIonCount = 0
};
// If the scan is an orphan set the newly created scan to be the parent
if (scanMS2.Orphan == true)
{
scanMS2.ParentScan = scanParent;
}
// The spectrum with a parent
return(scanMS2);
}
/// <summary>
/// Score the match between the main arginine spectrum and the complementary citrullinated spectrum.
/// </summary>
/// <param name="mainArgSpectrum">The main arginine spectrum.</param>
/// <param name="complCitSpectrum">The complementary citrullinated spectrum.</param>
/// <returns>The complementary spectrum with the match score.</returns>
internal static RawScan ScoreMatchMainArgComplCit(XTSpectrum mainArgSpectrum, RawScan complCitSpectrum)
{
// Create a temporary variables for the counts
int aIonCount = 0;
int bIonCount = 0;
int b17IonCount = 0;
int b18IonCount = 0;
int yIonCount = 0;
int y17IonCount = 0;
int y18IonCount = 0;
int citIndex = GetIndexOfCitrullinationFromArg(mainArgSpectrum);
// Get the mass fragment error
double fragMassError = double.Parse(External.XTandemInput.FMError, FileReader.NumberFormat);
// Loop through the all of amino acid sequence. However only the index is used.
for (int i = 0; i < mainArgSpectrum.SpectrumAminoAcidSequence.Length; i++)
{
// Check that both spectra contains the A-ion at this specific amino acid
if (complCitSpectrum.AIonIndex.Contains(i) && mainArgSpectrum.AIonIndex.Contains(i))
{
/* Calculate A-ion */
// Get the M/Z value for A-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleAIons[i];
// Get the M/Z value for b-ion on the main arginine spectrum
double argMz = mainArgSpectrum.SpectrumPossibleAIons[i];
// If the m/z-values has the right shift. Increment the ion count by 1
if (HasCorrectCitMassShift(citMz, argMz, fragMassError, i >= citIndex))
{
aIonCount++;
}
}
// Check that both spectra contains the B-ion at this specific amino acid
if (complCitSpectrum.BIonIndex.Contains(i) && mainArgSpectrum.BIonIndex.Contains(i))
{
/* Calculate B-ion */
// Get the M/Z value for b-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleBIons[i];
// Get the M/Z value for b-ion on the main arginine spectrum
double argMz = mainArgSpectrum.SpectrumPossibleBIons[i];
// If the m/z-values has the right shift. Increment the ion count by 1
if (HasCorrectCitMassShift(citMz, argMz, fragMassError, i >= citIndex))
{
bIonCount++;
}
}
// Check that both spectra contains the B-17-ion at this specific amino acid
if (complCitSpectrum.B17IonIndex.Contains(i) && mainArgSpectrum.B17IonIndex.Contains(i))
{
/* Calculate B-17-ion */
// Get the M/Z value for b-17-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleBm17Ions[i];
// Get the M/Z value for b-17-ion on the main arginine spectrum
double artMz = mainArgSpectrum.SpectrumPossibleBm17Ions[i];
// If the m/z-values has the right shift. Increment the ion count by 1
if (HasCorrectCitMassShift(citMz, artMz, fragMassError, i >= citIndex))
{
b17IonCount++;
}
}
// Check that both spectra contains the B-18-ion at this specific amino acid
if (complCitSpectrum.B18IonIndex.Contains(i) && mainArgSpectrum.B18IonIndex.Contains(i))
{
/* Calculate B-18-ion */
// Get the M/Z value for b-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleBm18Ions[i];
// Get the M/Z value for b-ion on the main arginine spectrum
double argMz = mainArgSpectrum.SpectrumPossibleBm18Ions[i];
// If the m/z-values has the right shift. Increment the ion count by 1
if (HasCorrectCitMassShift(citMz, argMz, fragMassError, i >= citIndex))
{
b18IonCount++;
}
}
// Check that both spectra contains the Y-ion at this specific amino acid
if (complCitSpectrum.YIonIndex.Contains(i) && mainArgSpectrum.YIonIndex.Contains(i))
{
/* Calculate Y-ion */
// Get the M/Z value for y-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleYIons[i];
// Get the M/Z value for y-ion on the main arginine spectrum
double argMz = mainArgSpectrum.SpectrumPossibleYIons[i];
// If the m/z-values has the right shift. Increment the ion count by 1
if (HasCorrectCitMassShift(citMz, argMz, fragMassError, i <= citIndex))
{
yIonCount++;
}
}
// Check that both spectra contains the B-ion at this specific amino acid
if (complCitSpectrum.Y17IonIndex.Contains(i) && mainArgSpectrum.Y17IonIndex.Contains(i))
{
/* Calculate Y-ion */
// Get the M/Z value for y-18-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleYm17Ions[i];
// Get the M/Z value for y-ion on the main arginine spectrum
double argMz = mainArgSpectrum.SpectrumPossibleYm17Ions[i];
// If the m/z-values has the right shift. Increment the ion count by 1
if (HasCorrectCitMassShift(citMz, argMz, fragMassError, i <= citIndex))
{
y17IonCount++;
}
}
if (complCitSpectrum.Y18IonIndex.Contains(i) && mainArgSpectrum.Y18IonIndex.Contains(i))
{
/* Calculate Y-18-ion */
// Get the M/Z value for y-18-ion on the complementary citrullinated spectrum
double citMz = complCitSpectrum.SpectrumPossibleYm18Ions[i];
// Get the M/Z value for y-18-ion on the main arginine spectrum
double argMz = mainArgSpectrum.SpectrumPossibleYm18Ions[i];
// If the m/z-values has the right shift. Increment the ion count by 1.
if (HasCorrectCitMassShift(citMz, argMz, fragMassError, i <= citIndex))
{
y18IonCount++;
}
}
}
/* Calculate the score */
double score = aIonCount * ScoreSettings.AIonMatchScore;
score += bIonCount * ScoreSettings.BIonMatchScore;
score += b17IonCount * (ScoreSettings.BIonMatchScore / ScoreSettings.LossMatchScoreDivider);
score += b18IonCount * (ScoreSettings.BIonMatchScore / ScoreSettings.LossMatchScoreDivider);
score += yIonCount * ScoreSettings.YIonMatchScore;
score += y17IonCount * (ScoreSettings.YIonMatchScore / ScoreSettings.LossMatchScoreDivider);
score += y18IonCount * (ScoreSettings.YIonMatchScore / ScoreSettings.LossMatchScoreDivider);
// Round the score to x.
score = Math.Round(score, 1);
// Set the score
complCitSpectrum.MatchScore = score;
// Return the match score
return(complCitSpectrum);
}
/// <summary>
/// Add the arginine spectra to the quantififcation dictionary.
/// </summary>
/// <param name="argSpec">The arginine spectra.</param>
/// <param name="citScan">The citrullinated scan.</param>
/// <returns>The dictionary containing the new spectra.</returns>
internal static Dictionary <XTSpectrum, RawScan> AddTokvpArgSpecScanDict(XTSpectrum argSpec, RawScan citScan)
{
if (argSpecScanDict.ContainsKey(argSpec) == false)
{
argSpecScanDict.Add(argSpec, citScan);
}
return(argSpecScanDict);
}
/// <summary>
/// Set the original filename to the MS2 spectrum.
/// </summary>
/// <param name="potCitSpecMS2">The MS2 scab.</param>
/// <param name="input">The input file.</param>
/// <returns>The MS2 scan with the original filename.</returns>
private static RawScan ReturnOriginalFileNameScan(RawScan potCitSpecMS2, Input input)
{
potCitSpecMS2.OriginalFileName = input.FilePath.Split('\\').Last();
return(potCitSpecMS2);
}
/// <summary>
/// Find complementary citrullinated scans.
/// </summary>
/// <param name="error">The maximum parent mass error allowed.</param>
internal static void FindComplimentaryCitrullinationScans(double error)
{
// Get the list of used citrullination spectra
List <int> usedIDList = GetListOfUsedIDs();
// Set the proton mass
double pMass = 1.007276470;
// Set the arginine validation result list to list of validation results
var vResultList = argValResults;
// Loop through all of the vlaidation results
foreach (ValResult result in vResultList)
{
// Get the name of the inpput file
string inputFileName = result.ParentResult.OriginalInputFile;
// Loop through all of the input results
foreach (Input input in FileReader.inputFiles)
{
// TODO: Can be inserted into if statement if it needs only to work on single results
// Create a temporary dictionary of spectra and their complementary scans
Dictionary <XTSpectrum, List <RawScan> > compPepDic = new Dictionary <XTSpectrum, List <RawScan> >();
// Loop through all of the arginine spectra
foreach (XTSpectrum specArg in result.ArginineSpectra)
{
// If the arginine spectra is already used, continue
if (usedIDList.Contains(specArg.ID))
{
continue;
}
else
{
// If not.
// Create a tmeporary list of complementary scans
var compPeptides = new List <RawScan>();
// Calculate the ions
XTSpectrum scanArg = IonCalculation.CalculateAllIons(specArg);
// Loop through all of the MS2 scans
foreach (RawScan mgfScan in input.MS2Scans)
{
// Calculate the parent mass error
double delta = Math.Abs(scanArg.ParentMass - ((mgfScan.PreCursorMz * mgfScan.Charge) - ((mgfScan.Charge - 1) * pMass) - 0.984));
// Check if the parent mass error is less than the allowed parent mass error
if (delta <= error)
{
// If so.
// Calculate the relative intenties values
RawScan normMgfScan = CalcRelativeIntVals(mgfScan);
// Calculate all potential citrullination ions
normMgfScan = IonCalculation.CalculateAllPotentialCitrullinationIons(scanArg, normMgfScan);
// Get the original filename
normMgfScan = ReturnOriginalFileNameScan(normMgfScan, input);
// Find the potential citrullinated parent in MS1
normMgfScan = FindMS1.FindPotCitParentMS1Scan(normMgfScan);
// Handle orphan scans
normMgfScan = FindMS1.HandleOrphanScans(normMgfScan);
// Add the scan to the list
compPeptides.Add(normMgfScan);
}
}
// If no complementary scan has been found, continue.
if (compPeptides.Count() == 0)
{
continue;
}
else
{
// If the dictionary of complementary scans does not already contains the arginine spectra, add it
if (compPepDic.ContainsKey(scanArg) == false)
{
compPepDic.Add(scanArg, compPeptides);
}
}
}
}
// Set the dictionary to the result
result.ArgSpectraDictionary = compPepDic;
}
}
// Set the result list
ReturnValResultArg(vResultList);
}
/// <summary>
/// Calculate all of the potential citrullination ions.
/// </summary>
/// <param name="argScanMS2">The arginine MS2 spectrum.</param>
/// <param name="potCitMS2Scan">The potential citrulliated scan.</param>
/// <returns>The scan with the potential citrullination ions.</returns>
internal static RawScan CalculateAllPotentialCitrullinationIons(XTSpectrum argScanMS2, RawScan potCitMS2Scan)
{
// Get the amino acid sequence
string[] aas = argScanMS2.SpectrumAminoAcidSequence;
// Create a variable for holding the arginine B-index
int aaModB = 0;
// Loop through the sequence and try to find the index of the arginine.
for (int i = 0; i <= aas.Length - 1; i++)
{
if (aas[i] == "R")
{
aaModB = i;
break;
}
}
// Calculate the Y-index
int aaModY = Math.Abs(aaModB - aas.Length) - 1;
// Create a temporary list for the possible y-ions
List <double> posYIonList = new List <double>();
// Loop through all of the possible y-ions
for (int i = 0; i <= argScanMS2.SpectrumPossibleYIons.Length - 1; i++)
{
// If the current ion is greater than the currenty y-ion index
if (i >= aaModY)
{
// Calculate the modification and add it to the list
double modYIon = argScanMS2.SpectrumPossibleYIons[i] + 0.9845;
posYIonList.Add(modYIon);
}
else
{
// If it is less than the value, just add it
posYIonList.Add(argScanMS2.SpectrumPossibleYIons[i]);
}
}
// Set the possible ions
double[] yIonsPos = posYIonList.ToArray();
// Create a temporary list of B-ions
List <double> posBIonList = new List <double>();
// Loop through all of the possible y-ions
for (int i = 0; i <= argScanMS2.SpectrumPossibleBIons.Length - 1; i++)
{
// If the current ion is greater than the currenty b-ion index
if (i >= aaModB)
{
// Calculate the modification and add it to the list
double modBIon = argScanMS2.SpectrumPossibleBIons[i] + 0.9845;
posBIonList.Add(modBIon);
}
else
{
// If it is less than the value, just add it
posBIonList.Add(argScanMS2.SpectrumPossibleBIons[i]);
}
}
// Set the possible ions
double[] posBIons = posBIonList.ToArray();
// Make all the necesarry list to calculate all the Ions:
List <double> bIons = new List <double>();
List <double> b17Ions = new List <double>();
List <double> b18Ions = new List <double>();
List <double> yIons = new List <double>();
List <double> y17Ions = new List <double>();
List <double> y18Ions = new List <double>();
List <double> aIons = new List <double>();
List <double> b17IonsPos = new List <double>();
List <double> b18IonsPos = new List <double>();
List <double> y17IonsPos = new List <double>();
List <double> y18IonsPos = new List <double>();
List <double> aIonsPos = new List <double>();
List <int> bIonIndex = new List <int>();
List <int> b17IonIndex = new List <int>();
List <int> b18IonIndex = new List <int>();
List <int> yIonIndex = new List <int>();
List <int> y17IonIndex = new List <int>();
List <int> y18IonIndex = new List <int>();
List <int> aIonIndex = new List <int>();
// Set tha mass of hydrogen, carbon and oxygen. Calculate masses for OH- and CO-groups and water
double hMass = 1.007825035;
double cMAss = 12.000000000;
double oMass = 15.994914630;
double ohMass = hMass + oMass;
double coMass = cMAss + oMass;
double h2oMass = (2 * hMass) + oMass;
//Begin calculating all the existing Ions in the spectrum:
double error = double.Parse(External.XTandemInput.FMError, FileReader.NumberFormat);
// Loop through all of the M/Z-values
foreach (double mz in potCitMS2Scan.MzValues)
{
// Loop through all of the possible B-ions to find the B-ions.
for (int i = 0; i <= posBIons.Length - 1; i++)
{
// Calculate the the fragment difference
double delta = Math.Abs(mz - posBIons[i]);
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
bIons.Add(mz);
bIonIndex.Add(i);
}
}
// Loop through all of the possible B-ions to find the B-17 ions.
for (int i = 0; i <= posBIons.Length - 1; i++)
{
// Add the possible ion
b17IonsPos.Add(Math.Round(posBIons[i] - ohMass, 3));
// Calculate the the fragment difference
double delta = Math.Abs(mz - (posBIons[i] - ohMass));
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
b17Ions.Add(mz);
b17IonIndex.Add(i);
}
}
// Loop through all of the possible B-ions to find the B-17 ions.
for (int i = 0; i <= posBIons.Length - 1; i++)
{
// Add the possible ion
b18IonsPos.Add(Math.Round(posBIons[i] - h2oMass, 3));
// Calculate the the fragment difference
double delta = Math.Abs(mz - (posBIons[i] - h2oMass));
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
b18Ions.Add(mz);
b18IonIndex.Add(i);
}
}
// Loop through all of the possible Y-ions to find the Y-ions.
for (int i = 0; i <= yIonsPos.Length - 1; i++)
{
// Calculate the the fragment difference
double delta = Math.Abs(mz - yIonsPos[i]);
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
yIons.Add(mz);
yIonIndex.Add(i);
}
}
// Loop through all of the possible Y-ions to find the Y-17 ions.
for (int i = 0; i <= yIonsPos.Length - 1; i++)
{
// Add the possible ion
y17IonsPos.Add(Math.Round(yIonsPos[i] - ohMass, 3));
// Calculate the the fragment difference
double delta = Math.Abs(mz - (yIonsPos[i] - ohMass));
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
y17Ions.Add(mz);
y17IonIndex.Add(i);
}
}
// Loop through all of the possible Y-ions to find the Y-18 ions.
for (int i = 0; i <= yIonsPos.Length - 1; i++)
{
// Add the possible ion
y18IonsPos.Add(Math.Round(yIonsPos[i] - h2oMass, 3));
// Calculate the the fragment difference
double delta = Math.Abs(mz - (yIonsPos[i] - h2oMass));
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
y18Ions.Add(mz);
y18IonIndex.Add(i);
}
}
// Loop through all of the possible Y-ions to find the A-ions.
for (int i = 0; i <= posBIons.Length - 1; i++)
{
// Add the possible ion
aIonsPos.Add(Math.Round(posBIons[i] - coMass, 3));
// Calculate the the fragment difference
double delta = Math.Abs(mz - (posBIons[i] - coMass));
// If the fragment difference is less than the max error, add it to the list
if (delta <= error)
{
aIons.Add(mz);
aIonIndex.Add(i);
}
}
}
// Set the lists to the spectrum
potCitMS2Scan.SpectrumPossibleBIons = posBIons;
potCitMS2Scan.SpectrumPossibleYIons = yIonsPos;
potCitMS2Scan.SpectrumPossibleAIons = aIonsPos.ToArray();
potCitMS2Scan.SpectrumPossibleBm18Ions = b18IonsPos.ToArray();
potCitMS2Scan.SpectrumPossibleBm17Ions = b17IonsPos.ToArray();
potCitMS2Scan.SpectrumPossibleYm18Ions = y18IonsPos.ToArray();
potCitMS2Scan.SpectrumPossibleYm17Ions = y17IonsPos.ToArray();
potCitMS2Scan.SpectrumExistingBIons = bIons.ToArray();
potCitMS2Scan.SpectrumBm17Ions = b17Ions.ToArray();
potCitMS2Scan.SpectrumBm18Ions = b18Ions.ToArray();
potCitMS2Scan.SpectrumExistingYIons = yIons.ToArray();
potCitMS2Scan.SpectrumYm17Ions = y17Ions.ToArray();
potCitMS2Scan.SpectrumYm18Ions = y18Ions.ToArray();
potCitMS2Scan.SpectrumAIons = aIons.ToArray();
potCitMS2Scan.BIonIndex = bIonIndex.ToArray();
potCitMS2Scan.B17IonIndex = b17IonIndex.ToArray();
potCitMS2Scan.B18IonIndex = b18IonIndex.ToArray();
potCitMS2Scan.YIonIndex = yIonIndex.ToArray();
potCitMS2Scan.Y17IonIndex = y17IonIndex.ToArray();
potCitMS2Scan.Y18IonIndex = y18IonIndex.ToArray();
potCitMS2Scan.AIonIndex = aIonIndex.ToArray();
// Return the spectrum with the new information
return(potCitMS2Scan);
}