diff test-data/nist_ei_ms_3mols_input.msp @ 6:af25aa61c611 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 722ce0aee0a49d5bd76f261d949945adf69aae90

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/nist_ei_ms_3mols_input.msp	Tue May 07 12:25:30 2024 +0000
@@ -0,0 +1,66 @@
+NAME: Water
+FORMULA: H2O
+MW: 18
+CASNO: 7732185
+ID: 9
+COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67
+NUM PEAKS: 5
+STDINCHI: InChI=1S/H2O/h1H2
+SMILES: O
+16.0	8.99
+17.0	211.81
+18.0	999.0
+19.0	5.0
+20.0	3.0
+
+NAME: Methyl Alcohol
+FORMULA: CH4O
+MW: 32
+CASNO: 67561
+ID: 32
+COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806
+NUM PEAKS: 16
+STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3
+SMILES: CO
+2.0	3.0
+12.0	2.0
+13.0	5.99
+14.0	15.99
+15.0	122.89
+16.0	1.0
+17.0	3.0
+18.0	6.99
+19.0	1.0
+28.0	44.96
+29.0	444.6
+30.0	63.94
+31.0	999.0
+32.0	742.33
+33.0	10.99
+34.0	1.0
+
+FORMULA: C2H6
+COMMENT: Any=200 ; NIST MS# 23, Seq# M168 |RI:220|
+INCHI: InChI=1S/C2H6/c1-2/h1-2H3
+SMILES: CC
+IONMODE: positive
+COMPOUND_NAME: Ethane
+RETENTION_INDEX: 220.0
+RETENTION_TIME: None
+ADDUCT: [M]+
+PRECURSORMZ: 29.99945142009076
+NUM PEAKS: 14
+2.0         2.0
+12.0        4.0
+13.0        9.99
+14.0        29.97
+15.0        43.96
+16.0        1.0
+24.0        5.0
+25.0        34.97
+26.0        231.79
+27.0        331.7
+28.0        999.0
+29.0        214.81
+30.0        261.76
+31.0        5.0