added dataset testadataset_finegrainedtoken

raw_data/draft_02553/draft_02553_gradient.tsv

@@ -0,0 +1,5 @@
+t [min]	flow rate [ml/min]	A [%]	B [%]
+0	0.28	100	0
+1	0.28	90	10
+3	0.28	60	40
+18	0.28	0	100

raw_data/draft_02553/draft_02553_info.tsv

@@ -0,0 +1,2 @@
+id	url	source	comment	authors	name	missing information	mail
+draft_02553				me2	testadataset_finegrainedtoken		

raw_data/draft_02553/draft_02553_metadata.yaml

@@ -0,0 +1,24 @@
+column:
+  name: Advanced Chromatography Technologies ACE C18
+  id: 40
+  temperature: 40
+  flowrate: 0.28
+  usp.code: L1
+  length: 150
+  particle.size: '1.8'
+eluent:
+  A:
+    h2o:
+      value: 100
+      unit: '%'
+    meoh:
+      value: 0
+      unit: '%'
+  B:
+    h2o:
+      value: 0
+      unit: '%'
+    meoh:
+      value: 100
+      unit: '%'
+id: draft_02553

raw_data/draft_02553/draft_02553_rtdata.tsv

@@ -0,0 +1,11 @@
+name	formula	rt	comment	id	pubchem.smiles.isomeric	pubchem.smiles.canonical
+3?-hydroxy-5?-androstan-17-one 3-sulfate	C19H30O5S	1		draft_02553_00001	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O
+cholic acid	C24H40O5	1		draft_02553_00002	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
+2-hydroxymyristic acid	C14H28O3	0.92		draft_02553_00003		CCCCCCCCCCCCC(C(=O)O)O
+undecylenic acid	C11H20O2	1		draft_02553_00004		C=CCCCCCCCCC(=O)O
+cis-5-dodecenoic acid	C12H22O2	1		draft_02553_00005	CCCCCC/C=C\CCCC(=O)O	CCCCCCC=CCCCC(=O)O
+lauric acid	C12H24O2	1		draft_02553_00006		CCCCCCCCCCCC(=O)O
+LPC(16:0/0:0)	C24H50NO7P	1.35		draft_02553_00007	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
+arachidonic acid	C20H32O2	2		draft_02553_00008	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
+linoleic acid	C18H32O2	2		draft_02553_00009	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)O
+cis-13-docosenoic acid	C22H42O2	4		draft_02553_00010	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	CCCCCCCCC=CCCCCCCCCCCCC(=O)O