/// <summary>
/// Return the number of unique isolation windows in the dataset
/// </summary>
/// <returns></returns>
public int GetNumUniqueIsoWindows()
{
var isoWindowSet = new HashSet <IsolationWindow>();
foreach (var scanNum in ScanNumToMsLevel.Where(x => x.Value > 1).Select(x => x.Key))
{
if (!(GetSpectrum(scanNum) is ProductSpectrum productSpec))
{
continue;
}
isoWindowSet.Add(productSpec.IsolationWindow);
}
return(isoWindowSet.Count);
}
/// <summary>
/// Get the narrowest isolation window width
/// </summary>
/// <returns></returns>
public double GetMinIsolationWindowWidth()
{
var minWidth = Double.MaxValue;
foreach (var scanNum in ScanNumToMsLevel.Where(x => x.Value > 1).Select(x => x.Key))
{
var productSpec = GetSpectrum(scanNum) as ProductSpectrum;
if (productSpec == null)
{
continue;
}
if (productSpec.IsolationWindow.Width < minWidth)
{
minWidth = productSpec.IsolationWindow.Width;
}
}
return(minWidth);
}
/*
* public ProductSpectrum GetSummedMs2Spectrum(double monoIsotopicMass, Ms1Feature range,
* ActivationMethod activationMethod = ActivationMethod.Unknown)
* {
* return GetSummedMs2Spectrum(monoIsotopicMass, range.MinScanNum, range.MaxScanNum, range.MinCharge,
* range.MaxCharge, activationMethod);
* }*/
#endregion
#region Detail data by scan number
/// <summary>
/// Gets the MS level of the specified scan
/// </summary>
/// <param name="scanNum">scan number</param>
/// <returns>MS level</returns>
public int GetMsLevel(int scanNum)
{
int msLevel;
return(ScanNumToMsLevel.TryGetValue(scanNum, out msLevel) ? msLevel : 0);
}
/// <summary>
/// Gets the scan numbers of the specified msLevel
/// </summary>
/// <param name="msLevel">MS level</param>
/// <returns>scan numbers of the specified msLevel</returns>
public IList <int> GetScanNumbers(int msLevel)
{
return(ScanNumToMsLevel.Where(x => x.Value == msLevel).Select(x => x.Key).ToList());
}
/// <summary>
/// Gets the smallest scan number larger than ms2ScanNum
/// </summary>
/// <param name="scanNum">scan number</param>
/// <param name="msLevel">MS level</param>
/// <returns>next scan number at the specified level</returns>
public int GetNextScanNum(int scanNum, int msLevel)
{
return(ScanNumToMsLevel.Where(x => x.Value == msLevel && x.Key > scanNum).DefaultIfEmpty(new KeyValuePair <int, int>(MaxLcScan + 1, 0)).Min(x => x.Key));
}
/// <summary>
/// Gets the greatest scan number smaller than ms2ScanNum
/// </summary>
/// <param name="scanNum">scan number</param>
/// <param name="msLevel">MS level</param>
/// <returns>previous scan number at the specified level</returns>
public int GetPrevScanNum(int scanNum, int msLevel)
{
return(ScanNumToMsLevel.Where(x => x.Value == msLevel && x.Key < scanNum).DefaultIfEmpty(new KeyValuePair <int, int>(MinLcScan - 1, 0)).Max(x => x.Key));
}