public static void LoadThermoTest2() { ThermoStaticData a = ThermoStaticData.LoadAllStaticData(@"05-13-16_cali_MS_60K-res_MS.raw"); Assert.AreEqual(360, a.NumSpectra); Assert.GreaterOrEqual(1000, a.GetOneBasedScan(1).MassSpectrum.Extract(0, 500).Last().Mz); Assert.AreEqual(2, a.GetOneBasedScan(1).MassSpectrum.FilterByY(5e6, double.MaxValue).Count()); var ye = a.GetOneBasedScan(1).MassSpectrum.CopyTo2DArray(); Assert.AreEqual(77561752, a.GetOneBasedScan(1).TotalIonCurrent); Assert.AreEqual(144, a.GetClosestOneBasedSpectrumNumber(2)); MzSpectrum newSpectrum = new MzSpectrum(a.GetOneBasedScan(51).MassSpectrum.XArray, a.GetOneBasedScan(51).MassSpectrum.YArray, true); Assert.AreEqual(1120, a.GetOneBasedScan(1).MassSpectrum.Size); var newDeconvolution = a.GetOneBasedScan(1).MassSpectrum.Deconvolute(new MzRange(double.MinValue, double.MaxValue), 1, 10, 1, 4).ToList(); Assert.IsTrue(newDeconvolution.Any(b => Math.Abs(b.peaks.First().mz.ToMass(b.charge) - 523.257) < 0.001)); MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(a, Path.Combine(TestContext.CurrentContext.TestDirectory, "convertedThermo.mzML"), false); var sdafaf = a.Deconvolute(null, null, 1, 30, 10, 3, 10, b => true).OrderByDescending(b => b.NumPeaks).First(); Assert.IsTrue(Math.Abs(262.64 - sdafaf.Mass.ToMz(2)) <= 0.01); using (ThermoDynamicData dynamicThermo = ThermoDynamicData.InitiateDynamicConnection(@"05-13-16_cali_MS_60K-res_MS.raw")) { Assert.AreEqual(136, dynamicThermo.GetClosestOneBasedSpectrumNumber(1.89)); dynamicThermo.ClearCachedScans(); } Mzml readCovertedMzmlFile = Mzml.LoadAllStaticData(Path.Combine(TestContext.CurrentContext.TestDirectory, "convertedThermo.mzML")); Assert.AreEqual(a.GetAllScansList().First().Polarity, readCovertedMzmlFile.GetAllScansList().First().Polarity); }