public RetentionTimeSummary(Statistics statistics)
: base(statistics)
{
Min = statistics.Min();
Max = statistics.Max();
}
public void QValueTest()
{
var statPvalues = new Statistics(STOREY_P_VALUES);
Assert.AreEqual(0.676341, statPvalues.PiZero(0.5), 1e-6);
Assert.AreEqual(0.671857, statPvalues.PiZero(), 1e-6);
// First try q values with 0.5 lambda from the paper
var qvalues = statPvalues.Qvalues(0.5);
Assert.AreEqual(STOREY_P_VALUES.Length, qvalues.Length);
Assert.AreEqual(STOREY_Q_VALUES.Length, qvalues.Length);
var deltas = new Statistics(qvalues.Select((v, i) => Math.Abs(v - STOREY_Q_VALUES[i])));
Assert.IsTrue(deltas.Mean() < 1.1e-5);
Assert.IsTrue(deltas.Max() < 4e-4);
// Then try it with automated lambda calculation
qvalues = statPvalues.Qvalues();
deltas = new Statistics(qvalues.Select((v, i) => Math.Abs(v - STOREY_Q_VALUES[i])));
Assert.IsTrue(deltas.Mean() < 2.6e-3);
Assert.IsTrue(deltas.Max() < 4.5e-3);
}
private void ValidateTimeRange(GraphChromatogram graphChromatogram, double[] msMsRTs, double range, double gradientLength)
{
var statMsMsRTs = new Statistics(msMsRTs);
double minRT = double.MaxValue, maxRT = double.MinValue;
foreach (var curve in graphChromatogram.CurveList)
{
minRT = Math.Min(minRT, curve.Points[0].X);
maxRT = Math.Max(maxRT, curve.Points[curve.NPts - 1].X);
}
if (statMsMsRTs.Min() < range/2)
{
Assert.AreEqual(minRT, 0.0, 1);
minRT = statMsMsRTs.Min() - range/2;
}
if (statMsMsRTs.Max() > gradientLength - range/2)
{
Assert.AreEqual(maxRT, gradientLength, 1);
maxRT = statMsMsRTs.Max() + range/2;
}
double msMsRtsRange = statMsMsRTs.Range();
double rangeActual = maxRT - minRT - msMsRtsRange;
if (Math.Abs(range - rangeActual) > 0.2)
{
// Some cases with very wide range of scans may not have enough gradient
// to accomodate the desired range.
string message = string.Format("Expected: {0}, Actual: {1}, RangeIds: {2}, Min: {3}, Max: {4}, MinIds: {5}, MaxIds: {6}",
range, rangeActual, msMsRtsRange, minRT, maxRT, statMsMsRTs.Min(), statMsMsRTs.Max());
Assert.IsTrue(msMsRtsRange > 10, message);
Assert.IsTrue(rangeActual > range - 1, message);
}
}