allow tab separated lines in mgf (#611)

Mgf/Mgf.cs

@@ -166,7 +166,7 @@ public static MsDataScan GetNextMsDataOneBasedScanFromConnection(StreamReader sr
 
         private static void ParsePeakLine(string line, List<double> mzs, List<double> intensities)
         {
-            var sArray = line.Split(' ', StringSplitOptions.RemoveEmptyEntries);
+            string[] sArray = line.Split(new Char[] { ' ', '\t' }, StringSplitOptions.RemoveEmptyEntries);
 
             mzs.Add(Convert.ToDouble(sArray[0], CultureInfo.InvariantCulture));
             intensities.Add(Convert.ToDouble(sArray[1], CultureInfo.InvariantCulture));

Test/DataFiles/Tab_separated_peak_list.mgf

@@ -0,0 +1,87 @@
+BEGIN IONS
+TITLE=mutli_CE_Slot2-6_1_6878.2.2.2 File:"Mukhe004_humanPlasma_iSCE80_mutli_CE_Slot2-6_1_6878.raw", NativeID:"controllerType=0 controllerNumber=1 scan=2"
+PEPMASS=354.800325189673 1046
+ION_MOBILITY=354.800325189673 1046 1.37928581237793
+CHARGE=2+
+SCANS=2
+RTINSECONDS=923.5895
+RAWFILE=Mukhe004_humanPlasma_iSCE80_mutli_CE_Slot2-6_1_6878
+MSORDER=2
+USER00=354.800325189673
+227.78699546734	58	0
+263.077466562901	53	0
+272.295743198382	124	0
+273.810874645544	114	0
+274.284891372401	102	0
+274.777473658335	50	0
+283.846043091957	87	0
+290.80278660452	220	0
+292.869011370296	140	0
+301.315688794295	63	0
+348.69354144214	73	0
+352.722596276934	87	0
+378.706341183468	64	0
+412.744319503724	65	0
+428.704105821685	64	0
+490.674902503096	63	0
+510.654611528048	63	0
+527.616717516601	70	0
+565.639749312051	177	2
+END IONS
+
+
+
+BEGIN IONS
+TITLE=mutli_CE_Slot2-6_1_6878.3.3.2 File:"mutli_CE_Slot2-6_1_6878.raw", NativeID:"controllerType=0 controllerNumber=1 scan=3"
+PEPMASS=356.163307924301 1475
+ION_MOBILITY=356.163307924301 1475 1.19177198410034
+CHARGE=2+
+SCANS=3
+RTINSECONDS=977.2935
+RAWFILE=mutli_CE_Slot2-6_1_6878
+MSORDER=2
+USER00=356.163307924301
+182.979220764347	93	0
+194.067988609829	97	0
+226.089865392531	72	0
+232.964223424455	88	0
+239.098818425428	81	0
+264.925740951189	49	0
+266.788152228119	155	0
+279.044992236628	63	0
+284.793211411101	134	0
+290.632042944267	122	0
+302.844050993589	50	0
+302.865834947644	88	0
+304.149746120338	54	0
+311.637348772588	231	1
+315.151801367068	98	0
+320.852240828624	58	0
+322.083820773715	93	0
+326.154317316766	501	0
+326.643363381427	383	0
+336.131059622835	47	0
+338.870480636718	87	0
+339.184512227996	56	0
+352.149794822285	64	0
+354.140441728679	91	0
+356.175086957589	73	0
+380.158590566139	107	1
+382.142719352064	60	0
+384.87291341834	46	0
+408.846758742278	57	0
+420.155401268746	59	0
+426.190534508141	95	0
+436.132300768052	84	0
+438.927356953954	60	0
+444.059426881496	98	0
+478.197990244431	62	0
+486.21052101725	66	0
+494.902068163664	64	0
+502.800118432346	106	0
+505.199310039657	119	0
+513.902126928795	83	0
+522.242933462631	65	0
+581.240404202413	48	0
+END IONS
+

Test/Test.csproj

@@ -292,6 +292,9 @@
     <None Update="DataFiles\SmallCalibratibleYeast_mixed_bits.mzml">
       <CopyToOutputDirectory>Always</CopyToOutputDirectory>
     </None>
+    <None Update="DataFiles\Tab_separated_peak_list.mgf">
+      <CopyToOutputDirectory>Always</CopyToOutputDirectory>
+    </None>
     <None Update="DataFiles\tester.mgf">
       <CopyToOutputDirectory>Always</CopyToOutputDirectory>
     </None>

Test/TestMgf.cs

@@ -61,6 +61,27 @@ public static void TestLoadMgf()
             Assert.AreEqual(551, ya3.Size);
         }
 
+        [Test]
+        public static void TestLoadMgfTabSeparated()
+        {
+
+            Mgf a = Mgf.LoadAllStaticData(Path.Combine(TestContext.CurrentContext.TestDirectory, "DataFiles", "Tab_separated_peak_list.mgf"));
+
+            var ya = a.GetOneBasedScan(2);
+            Assert.AreEqual(19, ya.MassSpectrum.Size);
+            Assert.AreEqual(2, ya.MsnOrder);
+            Assert.AreEqual(2, ya.OneBasedScanNumber);
+            Assert.AreEqual(MassSpectrometry.Polarity.Positive, ya.Polarity);
+            Assert.That(ya.RetentionTime, Is.EqualTo(15.393).Within(0.1));
+            Assert.That(ya.IsolationMz, Is.EqualTo(354.8).Within(0.1));
+            Assert.That(ya.SelectedIonMZ, Is.EqualTo(354.8).Within(0.1));
+            Assert.That(ya.SelectedIonChargeStateGuess, Is.EqualTo(2));
+            Assert.That(ya.SelectedIonMonoisotopicGuessMz, Is.EqualTo(354.8).Within(0.1));
+            Assert.That(ya.TotalIonCurrent, Is.EqualTo(1737).Within(0.1));
+            Assert.That(ya.ScanWindowRange.Minimum, Is.EqualTo(227.787).Within(0.1));
+            Assert.That(ya.ScanWindowRange.Maximum, Is.EqualTo(565.64).Within(0.1));
+        }
+
         [Test]
         public void EliminateZeroIntensityPeaksFromMgfOnFileLoad()
         {