private static IsotopomerEnvelope ComputeIsotopomerEnvelope(double mass)
{
var numAveragines = mass / AveragineMass;
var numC = (int)Math.Round(C * numAveragines);
var numH = (int)Math.Round(H * numAveragines);
var numN = (int)Math.Round(N * numAveragines);
var numO = (int)Math.Round(O * numAveragines);
var numS = (int)Math.Round(S * numAveragines);
if (numH == 0)
{
numH = 1;
}
return(IsoProfilePredictor.GetIsotopomerEnvelop(numC, numH, numN, numO, numS));
}
private IsotopomerEnvelope ComputeIsotopomerEnvelope(double mass, IsoProfilePredictor isoProfilePredictor = null)
{
var numAveragines = mass / AveragineMass;
var numC = (int)Math.Round(C * numAveragines);
var numH = (int)Math.Round(H * numAveragines);
var numN = (int)Math.Round(N * numAveragines);
var numO = (int)Math.Round(O * numAveragines);
var numS = (int)Math.Round(S * numAveragines);
if (numH == 0)
{
numH = 1;
}
isoProfilePredictor = isoProfilePredictor ?? IsoProfilePredictor.Predictor;
return(isoProfilePredictor.GetIsotopomerEnvelope(numC, numH, numN, numO, numS));
}
static IsoProfilePredictor()
{
Predictor = new IsoProfilePredictor();
}
/// <summary>
/// Get the theoretical Isotope profile for <paramref name="monoIsotopeMass"/> at charge <paramref name="charge"/> using <paramref name="isoProfilePredictor"/>
/// </summary>
/// <param name="monoIsotopeMass"></param>
/// <param name="charge"></param>
/// <param name="relativeIntensityThreshold"></param>
/// <param name="isoProfilePredictor"></param>
/// <returns></returns>
public List <Peak> GetTheoreticalIsotopeProfileInst(double monoIsotopeMass, int charge, double relativeIntensityThreshold = 0.1, IsoProfilePredictor isoProfilePredictor = null)
{
var peakList = new List <Peak>();
var envelope = GetIsotopomerEnvelopeInst(monoIsotopeMass, isoProfilePredictor);
for (var isotopeIndex = 0; isotopeIndex < envelope.Envelope.Length; isotopeIndex++)
{
var intensity = envelope.Envelope[isotopeIndex];
if (intensity < relativeIntensityThreshold)
{
continue;
}
var mz = Ion.GetIsotopeMz(monoIsotopeMass, charge, isotopeIndex);
peakList.Add(new Peak(mz, intensity));
}
return(peakList);
}
/// <summary>
/// Get the Isotopomer envelope for <paramref name="monoIsotopeMass"/> using <paramref name="isoProfilePredictor"/>
/// </summary>
/// <param name="monoIsotopeMass"></param>
/// <param name="isoProfilePredictor"></param>
/// <returns></returns>
public IsotopomerEnvelope GetIsotopomerEnvelopeInst(double monoIsotopeMass, IsoProfilePredictor isoProfilePredictor = null)
{
var nominalMass = (int)Math.Round(monoIsotopeMass * Constants.RescalingConstant);
return(GetIsotopomerEnvelopeFromNominalMassInst(nominalMass, isoProfilePredictor));
}
/// <summary>
/// Get the Isotopomer envelope for the nominal mass <paramref name="nominalMass"/> using <paramref name="isoProfilePredictor"/>
/// </summary>
/// <param name="nominalMass"></param>
/// <param name="isoProfilePredictor"></param>
/// <returns></returns>
public IsotopomerEnvelope GetIsotopomerEnvelopeFromNominalMassInst(int nominalMass, IsoProfilePredictor isoProfilePredictor = null)
{
var nominalMassFound = IsotopeEnvelopMap.TryGetValue(nominalMass, out var envelope);
if (nominalMassFound)
{
return(envelope);
}
var mass = nominalMass / Constants.RescalingConstant;
envelope = ComputeIsotopomerEnvelope(mass, isoProfilePredictor);
IsotopeEnvelopMap.AddOrUpdate(nominalMass, envelope, (key, value) => value);
return(envelope);
}