Mercurial > repos > genouest > gcms2isocor

diff test-data/input_isocor.tsv @ 0:240ec5e4b0be draft

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"planemo upload commit 41761a4c85f45ca0467c87ee55d420eb060e09dd"
author genouest
date Tue, 05 Oct 2021 12:27:48 +0000
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input_isocor.tsv	Tue Oct 05 12:27:48 2021 +0000
@@ -0,0 +1,502 @@
+sample	metabolite	derivative	isotopologue	area	resolution
+13CPROT1	Glyoxylate (1MEOX) 	TMS 1	0	388	2000
+13CPROT1	Glyoxylate (1MEOX) 	TMS 1	1	238	2000
+13CPROT1	Glyoxylate (1MEOX) 	TMS 1	2	73	2000
+13CPROT1	Pyruvate(1MEOX) C1-C3	TMS 1	0	579	2000
+13CPROT1	Pyruvate(1MEOX) C1-C3	TMS 1	1	32	2000
+13CPROT1	Pyruvate(1MEOX) C1-C3	TMS 1	2	107	2000
+13CPROT1	Pyruvate(1MEOX) C1-C3	TMS 1	3	167	2000
+13CPROT1	Glycolate	TMS 2	0	936	2000
+13CPROT1	Glycolate	TMS 2	1	386	2000
+13CPROT1	Glycolate	TMS 2	2	113	2000
+13CPROT1	Alaninealpha C2-C3	TMS 2	0	152712	2000
+13CPROT1	Alaninealpha C2-C3	TMS 2	1	304725	2000
+13CPROT1	Alaninealpha C2-C3	TMS 2	2	180342	2000
+13CPROT1	Valine C1-C2	TMS 2	0	9746	2000
+13CPROT1	Valine C1-C2	TMS 2	1	23521	2000
+13CPROT1	Valine C1-C2	TMS 2	2	16106	2000
+13CPROT1	Valine C2-C5	TMS 2	0	29912	2000
+13CPROT1	Valine C2-C5	TMS 2	1	106928	2000
+13CPROT1	Valine C2-C5	TMS 2	2	157843	2000
+13CPROT1	Valine C2-C5	TMS 2	3	164764	2000
+13CPROT1	Valine C2-C5	TMS 2	4	46860	2000
+13CPROT1	Serine  C2-C3	TMS 2	0	14521	2000
+13CPROT1	Serine  C2-C3	TMS 2	1	25326	2000
+13CPROT1	Serine  C2-C3	TMS 2	2	12650	2000
+13CPROT1	Serine  C2-C3	TMS 2	0	17150	2000
+13CPROT1	Serine  C2-C3	TMS 2	1	27812	2000
+13CPROT1	Serine  C2-C3	TMS 2	2	16419	2000
+13CPROT1	Leucine C2-C6	TMS 2	0	20852	2000
+13CPROT1	Leucine C2-C6	TMS 2	1	86110	2000
+13CPROT1	Leucine C2-C6	TMS 2	2	172078	2000
+13CPROT1	Leucine C2-C6	TMS 2	3	174426	2000
+13CPROT1	Leucine C2-C6	TMS 2	4	96913	2000
+13CPROT1	Leucine C2-C6	TMS 2	5	27748	2000
+13CPROT1	Isoleucine C2-C6	TMS 2	0	12590	2000
+13CPROT1	Isoleucine C2-C6	TMS 2	1	49057	2000
+13CPROT1	Isoleucine C2-C6	TMS 2	2	97606	2000
+13CPROT1	Isoleucine C2-C6	TMS 2	3	100222	2000
+13CPROT1	Isoleucine C2-C6	TMS 2	4	51744	2000
+13CPROT1	Isoleucine C2-C6	TMS 2	5	18182	2000
+13CPROT1	Proline C2-C5	TMS 2	0	15909	2000
+13CPROT1	Proline C2-C5	TMS 2	1	55216	2000
+13CPROT1	Proline C2-C5	TMS 2	2	87980	2000
+13CPROT1	Proline C2-C5	TMS 2	3	67872	2000
+13CPROT1	Proline C2-C5	TMS 2	4	23395	2000
+13CPROT1	Glycine  C2	TMS 3	0	410680	2000
+13CPROT1	Glycine  C2	TMS 3	1	449017	2000
+13CPROT1	Succinate C1-C4	TMS 2	0	50	2000
+13CPROT1	Succinate C1-C4	TMS 2	1	271	2000
+13CPROT1	Succinate C1-C4	TMS 2	2	77256	2000
+13CPROT1	Succinate C1-C4	TMS 2	3	28	2000
+13CPROT1	Succinate C1-C4	TMS 2	4	74	2000
+13CPROT1	Fumarate C1-C4	TMS 2	0	836	2000
+13CPROT1	Fumarate C1-C4	TMS 2	1	248	2000
+13CPROT1	Fumarate C1-C4	TMS 2	2	225	2000
+13CPROT1	Fumarate C1-C4	TMS 2	3	111	2000
+13CPROT1	Fumarate C1-C4	TMS 2	4	59	2000
+13CPROT1	Serine C2-C3	TMS 3	0	23340	2000
+13CPROT1	Serine C2-C3	TMS 3	1	49349	2000
+13CPROT1	Serine C2-C3	TMS 3	2	29872	2000
+13CPROT1	Serine C1-C2	TMS 3	0	14400	2000
+13CPROT1	Serine C1-C2	TMS 3	1	24837	2000
+13CPROT1	Serine C1-C2	TMS 3	2	18287	2000
+13CPROT1	Glycerate C1-C3	TMS 3	0	283	2000
+13CPROT1	Glycerate C1-C3	TMS 3	1	59	2000
+13CPROT1	Glycerate C1-C3	TMS 3	2	135	2000
+13CPROT1	Glycerate C1-C3	TMS 3	3	23	2000
+13CPROT1	Glycerate C1-C2	TMS 3	0	14	2000
+13CPROT1	Glycerate C1-C2	TMS 3	1	67	2000
+13CPROT1	Glycerate C1-C2	TMS 3	2	283	2000
+13CPROT1	Threonine C1-C2	TMS 3	0	5303	2000
+13CPROT1	Threonine C1-C2	TMS 3	1	11463	2000
+13CPROT1	Threonine C1-C2	TMS 3	2	12193	2000
+13CPROT1	Threonine C2-C4	TMS 3	0	10069	2000
+13CPROT1	Threonine C2-C4	TMS 3	1	37998	2000
+13CPROT1	Threonine C2-C4	TMS 3	2	45083	2000
+13CPROT1	Threonine C2-C4	TMS 3	3	28835	2000
+13CPROT1	Aspartate C2-C4	TMS 2	0	8066	2000
+13CPROT1	Aspartate C2-C4	TMS 2	1	22139	2000
+13CPROT1	Aspartate C2-C4	TMS 2	2	21117	2000
+13CPROT1	Aspartate C2-C4	TMS 2	3	9851	2000
+13CPROT1	Alaninebeta C1-C3	TMS 3	0	17	2000
+13CPROT1	Alaninebeta C1-C3	TMS 3	1	120	2000
+13CPROT1	Alaninebeta C1-C3	TMS 3	2	73	2000
+13CPROT1	Alaninebeta C1-C3	TMS 3	3	78	2000
+13CPROT1	Malate C1-C4	TMS 3	0	56	2000
+13CPROT1	Malate C1-C4	TMS 3	1	69	2000
+13CPROT1	Malate C1-C4	TMS 3	2	29	2000
+13CPROT1	Malate C1-C4	TMS 3	3	39	2000
+13CPROT1	Malate C1-C4	TMS 3	4	63	2000
+13CPROT1	Malate C2-C4	TMS 3	0	216	2000
+13CPROT1	Malate C2-C4	TMS 3	1	311	2000
+13CPROT1	Malate C2-C4	TMS 3	2	40	2000
+13CPROT1	Malate C2-C4	TMS 3	3	96	2000
+13CPROT1	Methionine C2-C5	TMS 2	0	467	2000
+13CPROT1	Methionine C2-C5	TMS 2	1	2360	2000
+13CPROT1	Methionine C2-C5	TMS 2	2	3786	2000
+13CPROT1	Methionine C2-C5	TMS 2	3	2546	2000
+13CPROT1	Methionine C2-C5	TMS 2	4	670	2000
+13CPROT1	Aspartate C2-C4	TMS 3	0	38637	2000
+13CPROT1	Aspartate C2-C4	TMS 3	1	108852	2000
+13CPROT1	Aspartate C2-C4	TMS 3	2	119678	2000
+13CPROT1	Aspartate C2-C4	TMS 3	3	57857	2000
+13CPROT1	2oxoglutarate(1MEOX) C1-C5	TMS 2	5	31	2000
+13CPROT1	2oxoglutarate(1MEOX) C1-C5	TMS 2	0	76	2000
+13CPROT1	2oxoglutarate(1MEOX) C1-C5	TMS 2	1	28	2000
+13CPROT1	2oxoglutarate(1MEOX) C1-C5	TMS 2	2	347	2000
+13CPROT1	2oxoglutarate(1MEOX) C1-C5	TMS 2	3	33	2000
+13CPROT1	2oxoglutarate(1MEOX) C1-C5	TMS 2	4	154	2000
+13CPROT1	Glutamate C2-C5	TMS 3	0	15889	2000
+13CPROT1	Glutamate C2-C5	TMS 3	1	57485	2000
+13CPROT1	Glutamate C2-C5	TMS 3	2	94542	2000
+13CPROT1	Glutamate C2-C5	TMS 3	3	76009	2000
+13CPROT1	Glutamate C2-C5	TMS 3	4	34552	2000
+13CPROT1	Phenylalanine C1-C2	TMS 2	0	30206	2000
+13CPROT1	Phenylalanine C1-C2	TMS 2	1	56708	2000
+13CPROT1	Phenylalanine C1-C2	TMS 2	2	40046	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	0	892	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	1	2572	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	2	10358	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	3	20656	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	4	22488	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	5	22697	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	6	11496	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	7	3695	2000
+13CPROT1	Phenylalanine C2-C9	TMS 2	8	1680	2000
+13CPROT1	Asparagine C2-C4	TMS 3	0	102	2000
+13CPROT1	Asparagine C2-C4	TMS 3	1	114	2000
+13CPROT1	Asparagine C2-C4	TMS 3	2	46	2000
+13CPROT1	Asparagine C2-C4	TMS 3	3	113	2000
+13CPROT1	Asparagine C2-C4	TMS 2	0	203	2000
+13CPROT1	Asparagine C2-C4	TMS 2	1	195	2000
+13CPROT1	Asparagine C2-C4	TMS 2	2	191	2000
+13CPROT1	Asparagine C2-C4	TMS 2	3	30	2000
+13CPROT1	Glutamine C2-C5	TMS 3	0	214	2000
+13CPROT1	Glutamine C2-C5	TMS 3	1	50	2000
+13CPROT1	Glutamine C2-C5	TMS 3	2	247	2000
+13CPROT1	Glutamine C2-C5	TMS 3	3	30	2000
+13CPROT1	Glutamine C2-C5	TMS 3	4	47	2000
+13CPROT1	Ornithine C1-C5	TMS 4	0	184	2000
+13CPROT1	Ornithine C1-C5	TMS 4	1	86	2000
+13CPROT1	Ornithine C1-C5	TMS 4	2	45	2000
+13CPROT1	Ornithine C1-C5	TMS 4	3	14	2000
+13CPROT1	Ornithine C1-C5	TMS 4	4	103	2000
+13CPROT1	Ornithine C1-C5	TMS 4	5	106	2000
+13CPROT1	Citrate C1-C6	TMS 4	0	58	2000
+13CPROT1	Citrate C1-C6	TMS 4	1	41	2000
+13CPROT1	Citrate C1-C6	TMS 4	2	87	2000
+13CPROT1	Citrate C1-C6	TMS 4	3	81	2000
+13CPROT1	Citrate C1-C6	TMS 4	4	36	2000
+13CPROT1	Citrate C1-C6	TMS 4	5	33	2000
+13CPROT1	Citrate C1-C6	TMS 4	6	45	2000
+13CPROT1	Citrate C1-C5	TMS 4	0	610	2000
+13CPROT1	Citrate C1-C5	TMS 4	1	287	2000
+13CPROT1	Citrate C1-C5	TMS 4	2	383	2000
+13CPROT1	Citrate C1-C5	TMS 4	3	94	2000
+13CPROT1	Citrate C1-C5	TMS 4	4	81	2000
+13CPROT1	Citrate C1-C5	TMS 4	5	83	2000
+13CPROT1	Citrate C1-C5	TMS 4	0	47	2000
+13CPROT1	Citrate C1-C5	TMS 4	1	60	2000
+13CPROT1	Citrate C1-C5	TMS 4	2	136	2000
+13CPROT1	Citrate C1-C5	TMS 4	3	53	2000
+13CPROT1	Citrate C1-C5	TMS 4	4	89	2000
+13CPROT1	Citrate C1-C5	TMS 4	5	90	2000
+13CPROT1	Fructose(1MEOX)iso1 C4-C6	TMS 5	1	81	2000
+13CPROT1	Fructose(1MEOX)iso1 C4-C6	TMS 5	2	123	2000
+13CPROT1	Fructose(1MEOX)iso1 C4-C6	TMS 5	3	99	2000
+13CPROT1	Fructose(1MEOX)iso1 C1-C4	TMS 5	0 	162	2000
+13CPROT1	Fructose(1MEOX)iso1 C1-C4	TMS 5	1 	109	2000
+13CPROT1	Fructose(1MEOX)iso1 C1-C4	TMS 5	2 	21	2000
+13CPROT1	Fructose(1MEOX)iso1 C1-C4	TMS 5	3	93	2000
+13CPROT1	Fructose(1MEOX)iso1 C1-C4	TMS 5	4	115	2000
+13CPROT1	Fructose(1MEOX)iso2 C4-C6	TMS 5	0 	231	2000
+13CPROT1	Fructose(1MEOX)iso2 C4-C6	TMS 5	1	77	2000
+13CPROT1	Fructose(1MEOX)iso2 C4-C6	TMS 5	2	280	2000
+13CPROT1	Fructose(1MEOX)iso2 C4-C6	TMS 5	3	108	2000
+13CPROT1	Fructose(1MEOX)iso2 C1-C4	TMS 5	0 	113	2000
+13CPROT1	Fructose(1MEOX)iso2 C1-C4	TMS 5	1 	23	2000
+13CPROT1	Fructose(1MEOX)iso2 C1-C4	TMS 5	2 	17	2000
+13CPROT1	Fructose(1MEOX)iso2 C1-C4	TMS 5	3	23	2000
+13CPROT1	Fructose(1MEOX)iso2 C1-C4	TMS 5	4	10	2000
+13CPROT1	Galactose(1MEOX)iso1 C3-C6	TMS 5	2	46	2000
+13CPROT1	Galactose(1MEOX)iso1 C3-C6	TMS 5	3	23	2000
+13CPROT1	Galactose(1MEOX)iso1 C3-C6	TMS 5	4	30	2000
+13CPROT1	Galactose(1MEOX)iso1 C1-C2	TMS 5	0	158	2000
+13CPROT1	Galactose(1MEOX)iso1 C1-C2	TMS 5	1	145	2000
+13CPROT1	Galactose(1MEOX)iso1 C1-C2	TMS 5	2	33	2000
+13CPROT1	Glucose(1MEOX)iso1 C3-C6	TMS 5	0	177	2000
+13CPROT1	Glucose(1MEOX)iso1 C3-C6	TMS 5	2	157	2000
+13CPROT1	Glucose(1MEOX)iso1 C3-C6	TMS 5	3	40	2000
+13CPROT1	Glucose(1MEOX)iso1 C3-C6	TMS 5	4	27	2000
+13CPROT1	Glucose(1MEOX)iso1 C1-C2 	TMS 5	0	124	2000
+13CPROT1	Glucose(1MEOX)iso1 C1-C2 	TMS 5	1	473	2000
+13CPROT1	Glucose(1MEOX)iso1 C1-C2 	TMS 5	2	397	2000
+13CPROT1	Lysine C2-C6	TMS 4	0	1507	2000
+13CPROT1	Lysine C2-C6	TMS 4	1	5384	2000
+13CPROT1	Lysine C2-C6	TMS 4	2	8622	2000
+13CPROT1	Lysine C2-C6	TMS 4	3	15418	2000
+13CPROT1	Lysine C2-C6	TMS 4	4	10246	2000
+13CPROT1	Lysine C2-C6	TMS 4	5	4524	2000
+13CPROT1	Tyrosine C1-C2	TMS 3	0	30991	2000
+13CPROT1	Tyrosine C1-C2	TMS 3	1	77027	2000
+13CPROT1	Tyrosine C1-C2	TMS 3	2	46360	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	0	531	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	1	585	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	2	2467	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	3	4259	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	4	5517	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	5	6431	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	6	3077	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	7	1351	2000
+13CPROT1	Tyrosine C2-C9	TMS 3	8	120	2000
+13CPROT1	Tryptophan C1-C2	TMS 2	2	84	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	0	115	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	1	83	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	2	249	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	3	749	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	4	39	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	5	109	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	6	7	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	7	35	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	8	81	2000
+13CPROT1	Tryptophan C3-C11	TMS 2	9	50	2000
+13CPROT1	Tryptophan C1-C2	TMS 3	0	68	2000
+13CPROT1	Tryptophan C1-C2	TMS 3	2	116	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	0	210	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	1	39	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	2	74	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	4	116	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	5	168	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	6	67	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	7	140	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	8	90	2000
+13CPROT1	Tryptophan C3-C11	TMS 3	9	87	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	0	31	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	1	101	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	2	76	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	3	78	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	4	16	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	5	91	2000
+13CPROT1	Sucrose (C1-C6gluc and fruc)	TMS 8	6	47	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	0	67	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	1	48	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	2	10	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	3	222	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	4	15	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	5	45	2000
+13CPROT1	Sucrose (C1-C6fructose)	TMS 8	6	42	2000
+13CPROT2	Glyoxylate (1MEOX) 	TMS 1	0	14	2000
+13CPROT2	Glyoxylate (1MEOX) 	TMS 1	1	241	2000
+13CPROT2	Glyoxylate (1MEOX) 	TMS 1	2	33	2000
+13CPROT2	Pyruvate(1MEOX) C1-C3	TMS 1	0	276	2000
+13CPROT2	Pyruvate(1MEOX) C1-C3	TMS 1	1	226	2000
+13CPROT2	Pyruvate(1MEOX) C1-C3	TMS 1	2	46	2000
+13CPROT2	Pyruvate(1MEOX) C1-C3	TMS 1	3	19	2000
+13CPROT2	Glycolate	TMS 2	0	1617	2000
+13CPROT2	Glycolate	TMS 2	1	208	2000
+13CPROT2	Glycolate	TMS 2	2	380	2000
+13CPROT2	Alaninealpha C2-C3	TMS 2	0	108385	2000
+13CPROT2	Alaninealpha C2-C3	TMS 2	1	219866	2000
+13CPROT2	Alaninealpha C2-C3	TMS 2	2	122393	2000
+13CPROT2	Valine C1-C2	TMS 2	0	6517	2000
+13CPROT2	Valine C1-C2	TMS 2	1	14134	2000
+13CPROT2	Valine C1-C2	TMS 2	2	13162	2000
+13CPROT2	Valine C2-C5	TMS 2	0	21803	2000
+13CPROT2	Valine C2-C5	TMS 2	1	67102	2000
+13CPROT2	Valine C2-C5	TMS 2	2	108256	2000
+13CPROT2	Valine C2-C5	TMS 2	3	99843	2000
+13CPROT2	Valine C2-C5	TMS 2	4	29800	2000
+13CPROT2	Serine  C2-C3	TMS 2	0	14990	2000
+13CPROT2	Serine  C2-C3	TMS 2	1	24221	2000
+13CPROT2	Serine  C2-C3	TMS 2	2	13019	2000
+13CPROT2	Serine  C2-C3	TMS 2	0	13797	2000
+13CPROT2	Serine  C2-C3	TMS 2	1	32972	2000
+13CPROT2	Serine  C2-C3	TMS 2	2	17612	2000
+13CPROT2	Leucine C2-C6	TMS 2	0	11774	2000
+13CPROT2	Leucine C2-C6	TMS 2	1	45720	2000
+13CPROT2	Leucine C2-C6	TMS 2	2	96214	2000
+13CPROT2	Leucine C2-C6	TMS 2	3	91433	2000
+13CPROT2	Leucine C2-C6	TMS 2	4	55609	2000
+13CPROT2	Leucine C2-C6	TMS 2	5	17812	2000
+13CPROT2	Isoleucine C2-C6	TMS 2	0	6601	2000
+13CPROT2	Isoleucine C2-C6	TMS 2	1	28867	2000
+13CPROT2	Isoleucine C2-C6	TMS 2	2	58345	2000
+13CPROT2	Isoleucine C2-C6	TMS 2	3	59183	2000
+13CPROT2	Isoleucine C2-C6	TMS 2	4	33658	2000
+13CPROT2	Isoleucine C2-C6	TMS 2	5	10187	2000
+13CPROT2	Proline C2-C5	TMS 2	0	9974	2000
+13CPROT2	Proline C2-C5	TMS 2	1	28525	2000
+13CPROT2	Proline C2-C5	TMS 2	2	44884	2000
+13CPROT2	Proline C2-C5	TMS 2	3	33886	2000
+13CPROT2	Proline C2-C5	TMS 2	4	15806	2000
+13CPROT2	Glycine  C2	TMS 3	0	345509	2000
+13CPROT2	Glycine  C2	TMS 3	1	392828	2000
+13CPROT2	Succinate C1-C4	TMS 2	0	1079	2000
+13CPROT2	Succinate C1-C4	TMS 2	1	58778	2000
+13CPROT2	Succinate C1-C4	TMS 2	2	120	2000
+13CPROT2	Succinate C1-C4	TMS 2	3	19232	2000
+13CPROT2	Succinate C1-C4	TMS 2	4	85	2000
+13CPROT2	Fumarate C1-C4	TMS 2	0	298	2000
+13CPROT2	Fumarate C1-C4	TMS 2	1	459	2000
+13CPROT2	Fumarate C1-C4	TMS 2	2	504	2000
+13CPROT2	Fumarate C1-C4	TMS 2	3	114	2000
+13CPROT2	Fumarate C1-C4	TMS 2	4	59	2000
+13CPROT2	Serine C2-C3	TMS 3	0	12328	2000
+13CPROT2	Serine C2-C3	TMS 3	1	23023	2000
+13CPROT2	Serine C2-C3	TMS 3	2	17032	2000
+13CPROT2	Serine C1-C2	TMS 3	0	5915	2000
+13CPROT2	Serine C1-C2	TMS 3	1	13878	2000
+13CPROT2	Serine C1-C2	TMS 3	2	9930	2000
+13CPROT2	Glycerate C1-C3	TMS 3	0	649	2000
+13CPROT2	Glycerate C1-C3	TMS 3	1	37	2000
+13CPROT2	Glycerate C1-C3	TMS 3	2	66	2000
+13CPROT2	Glycerate C1-C3	TMS 3	3	52	2000
+13CPROT2	Glycerate C1-C2	TMS 3	0	21	2000
+13CPROT2	Glycerate C1-C2	TMS 3	1	14	2000
+13CPROT2	Glycerate C1-C2	TMS 3	2	49	2000
+13CPROT2	Threonine C1-C2	TMS 3	0	2749	2000
+13CPROT2	Threonine C1-C2	TMS 3	1	8046	2000
+13CPROT2	Threonine C1-C2	TMS 3	2	7885	2000
+13CPROT2	Threonine C2-C4	TMS 3	0	5785	2000
+13CPROT2	Threonine C2-C4	TMS 3	1	23095	2000
+13CPROT2	Threonine C2-C4	TMS 3	2	29315	2000
+13CPROT2	Threonine C2-C4	TMS 3	3	15197	2000
+13CPROT2	Threonine C2-C4	TMS 3	0	2749	2000
+13CPROT2	Threonine C2-C4	TMS 3	1	8046	2000
+13CPROT2	Threonine C2-C4	TMS 3	2	7885	2000
+13CPROT2	Threonine C2-C4	TMS 3	3	4048	2000
+13CPROT2	Aspartate C2-C4	TMS 2	0	10868	2000
+13CPROT2	Aspartate C2-C4	TMS 2	1	29021	2000
+13CPROT2	Aspartate C2-C4	TMS 2	2	26326	2000
+13CPROT2	Aspartate C2-C4	TMS 2	3	12737	2000
+13CPROT2	Alaninebeta C1-C3	TMS 3	0	120	2000
+13CPROT2	Alaninebeta C1-C3	TMS 3	1	123	2000
+13CPROT2	Alaninebeta C1-C3	TMS 3	2	259	2000
+13CPROT2	Alaninebeta C1-C3	TMS 3	3	123	2000
+13CPROT2	Malate C1-C4	TMS 3	0	38	2000
+13CPROT2	Malate C1-C4	TMS 3	1	207	2000
+13CPROT2	Malate C1-C4	TMS 3	2	58	2000
+13CPROT2	Malate C1-C4	TMS 3	3	30	2000
+13CPROT2	Malate C1-C4	TMS 3	4	8	2000
+13CPROT2	Malate C2-C4	TMS 3	0	220	2000
+13CPROT2	Malate C2-C4	TMS 3	1	40	2000
+13CPROT2	Malate C2-C4	TMS 3	2	129	2000
+13CPROT2	Malate C2-C4	TMS 3	3	119	2000
+13CPROT2	Methionine C2-C5	TMS 2	0	295	2000
+13CPROT2	Methionine C2-C5	TMS 2	1	1443	2000
+13CPROT2	Methionine C2-C5	TMS 2	2	2319	2000
+13CPROT2	Methionine C2-C5	TMS 2	3	1182	2000
+13CPROT2	Methionine C2-C5	TMS 2	4	224	2000
+13CPROT2	Aspartate C2-C4	TMS 3	0	26013	2000
+13CPROT2	Aspartate C2-C4	TMS 3	1	72609	2000
+13CPROT2	Aspartate C2-C4	TMS 3	2	74076	2000
+13CPROT2	Aspartate C2-C4	TMS 3	3	37928	2000
+13CPROT2	2oxoglutarate(1MEOX) C1-C5	TMS 2	5	209	2000
+13CPROT2	2oxoglutarate(1MEOX) C1-C5	TMS 2	0	218	2000
+13CPROT2	2oxoglutarate(1MEOX) C1-C5	TMS 2	1	95	2000
+13CPROT2	2oxoglutarate(1MEOX) C1-C5	TMS 2	2	260	2000
+13CPROT2	2oxoglutarate(1MEOX) C1-C5	TMS 2	3	562	2000
+13CPROT2	2oxoglutarate(1MEOX) C1-C5	TMS 2	4	129	2000
+13CPROT2	Glutamate C2-C5	TMS 3	0	11511	2000
+13CPROT2	Glutamate C2-C5	TMS 3	1	43446	2000
+13CPROT2	Glutamate C2-C5	TMS 3	2	70642	2000
+13CPROT2	Glutamate C2-C5	TMS 3	3	48567	2000
+13CPROT2	Glutamate C2-C5	TMS 3	4	21076	2000
+13CPROT2	Phenylalanine C1-C2	TMS 2	0	19182	2000
+13CPROT2	Phenylalanine C1-C2	TMS 2	1	38388	2000
+13CPROT2	Phenylalanine C1-C2	TMS 2	2	26417	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	0	298	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	1	2091	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	2	6870	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	3	13290	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	4	16350	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	5	14452	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	6	7588	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	7	3131	2000
+13CPROT2	Phenylalanine C2-C9	TMS 2	8	442	2000
+13CPROT2	Asparagine C2-C4	TMS 3	0	147	2000
+13CPROT2	Asparagine C2-C4	TMS 3	1	34	2000
+13CPROT2	Asparagine C2-C4	TMS 3	2	27	2000
+13CPROT2	Asparagine C2-C4	TMS 3	3	163	2000
+13CPROT2	Asparagine C2-C4	TMS 2	0	103	2000
+13CPROT2	Asparagine C2-C4	TMS 2	1	297	2000
+13CPROT2	Asparagine C2-C4	TMS 2	2	86	2000
+13CPROT2	Asparagine C2-C4	TMS 2	3	164	2000
+13CPROT2	Glutamine C2-C5	TMS 3	0	10	2000
+13CPROT2	Glutamine C2-C5	TMS 3	1	82	2000
+13CPROT2	Glutamine C2-C5	TMS 3	2	99	2000
+13CPROT2	Glutamine C2-C5	TMS 3	3	50	2000
+13CPROT2	Glutamine C2-C5	TMS 3	4	104	2000
+13CPROT2	Ornithine C1-C5	TMS 4	0	129	2000
+13CPROT2	Ornithine C1-C5	TMS 4	1	130	2000
+13CPROT2	Ornithine C1-C5	TMS 4	2	112	2000
+13CPROT2	Ornithine C1-C5	TMS 4	3	19	2000
+13CPROT2	Ornithine C1-C5	TMS 4	4	15	2000
+13CPROT2	Ornithine C1-C5	TMS 4	5	53	2000
+13CPROT2	Citrate C1-C6	TMS 4	0	219	2000
+13CPROT2	Citrate C1-C6	TMS 4	1	17	2000
+13CPROT2	Citrate C1-C6	TMS 4	2	33	2000
+13CPROT2	Citrate C1-C6	TMS 4	3	23	2000
+13CPROT2	Citrate C1-C6	TMS 4	4	59	2000
+13CPROT2	Citrate C1-C6	TMS 4	5	108	2000
+13CPROT2	Citrate C1-C6	TMS 4	6	40	2000
+13CPROT2	Citrate C1-C5	TMS 4	0	242	2000
+13CPROT2	Citrate C1-C5	TMS 4	1	220	2000
+13CPROT2	Citrate C1-C5	TMS 4	2	157	2000
+13CPROT2	Citrate C1-C5	TMS 4	3	134	2000
+13CPROT2	Citrate C1-C5	TMS 4	4	66	2000
+13CPROT2	Citrate C1-C5	TMS 4	5	60	2000
+13CPROT2	Citrate C1-C5	TMS 4	0	63	2000
+13CPROT2	Citrate C1-C5	TMS 4	1	91	2000
+13CPROT2	Citrate C1-C5	TMS 4	2	105	2000
+13CPROT2	Citrate C1-C5	TMS 4	3	160	2000
+13CPROT2	Citrate C1-C5	TMS 4	4	32	2000
+13CPROT2	Citrate C1-C5	TMS 4	5	155	2000
+13CPROT2	Fructose(1MEOX)iso1 C4-C6	TMS 5	0 	158	2000
+13CPROT2	Fructose(1MEOX)iso1 C4-C6	TMS 5	1	225	2000
+13CPROT2	Fructose(1MEOX)iso1 C4-C6	TMS 5	2	37	2000
+13CPROT2	Fructose(1MEOX)iso1 C4-C6	TMS 5	3	53	2000
+13CPROT2	Fructose(1MEOX)iso1 C1-C4	TMS 5	0 	261	2000
+13CPROT2	Fructose(1MEOX)iso1 C1-C4	TMS 5	1 	73	2000
+13CPROT2	Fructose(1MEOX)iso1 C1-C4	TMS 5	2 	69	2000
+13CPROT2	Fructose(1MEOX)iso1 C1-C4	TMS 5	3	95	2000
+13CPROT2	Fructose(1MEOX)iso1 C1-C4	TMS 5	4	6	2000
+13CPROT2	Fructose(1MEOX)iso2 C4-C6	TMS 5	0 	136	2000
+13CPROT2	Fructose(1MEOX)iso2 C4-C6	TMS 5	1	178	2000
+13CPROT2	Fructose(1MEOX)iso2 C4-C6	TMS 5	2	147	2000
+13CPROT2	Fructose(1MEOX)iso2 C4-C6	TMS 5	3	94	2000
+13CPROT2	Fructose(1MEOX)iso2 C1-C4	TMS 5	0 	177	2000
+13CPROT2	Fructose(1MEOX)iso2 C1-C4	TMS 5	1 	98	2000
+13CPROT2	Fructose(1MEOX)iso2 C1-C4	TMS 5	2 	30	2000
+13CPROT2	Fructose(1MEOX)iso2 C1-C4	TMS 5	3	60	2000
+13CPROT2	Fructose(1MEOX)iso2 C1-C4	TMS 5	4	114	2000
+13CPROT2	Galactose(1MEOX)iso1 C3-C6	TMS 5	1	84	2000
+13CPROT2	Galactose(1MEOX)iso1 C3-C6	TMS 5	2	72	2000
+13CPROT2	Galactose(1MEOX)iso1 C3-C6	TMS 5	3	4	2000
+13CPROT2	Galactose(1MEOX)iso1 C3-C6	TMS 5	4	40	2000
+13CPROT2	Galactose(1MEOX)iso1 C1-C2	TMS 5	0	35	2000
+13CPROT2	Galactose(1MEOX)iso1 C1-C2	TMS 5	1	117	2000
+13CPROT2	Galactose(1MEOX)iso1 C1-C2	TMS 5	2	11	2000
+13CPROT2	Glucose(1MEOX)iso1 C3-C6	TMS 5	1	238	2000
+13CPROT2	Glucose(1MEOX)iso1 C3-C6	TMS 5	2	87	2000
+13CPROT2	Glucose(1MEOX)iso1 C3-C6	TMS 5	3	55	2000
+13CPROT2	Glucose(1MEOX)iso1 C3-C6	TMS 5	4	133	2000
+13CPROT2	Glucose(1MEOX)iso1 C1-C2 	TMS 5	0	1056	2000
+13CPROT2	Glucose(1MEOX)iso1 C1-C2 	TMS 5	1	567	2000
+13CPROT2	Glucose(1MEOX)iso1 C1-C2 	TMS 5	2	176	2000
+13CPROT2	Lysine C2-C6	TMS 4	0	1255	2000
+13CPROT2	Lysine C2-C6	TMS 4	1	4627	2000
+13CPROT2	Lysine C2-C6	TMS 4	2	7277	2000
+13CPROT2	Lysine C2-C6	TMS 4	3	12241	2000
+13CPROT2	Lysine C2-C6	TMS 4	4	7743	2000
+13CPROT2	Lysine C2-C6	TMS 4	5	4667	2000
+13CPROT2	Tyrosine C1-C2	TMS 3	0	28096	2000
+13CPROT2	Tyrosine C1-C2	TMS 3	1	62990	2000
+13CPROT2	Tyrosine C1-C2	TMS 3	2	40135	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	0	228	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	1	891	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	2	2218	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	3	2402	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	4	5621	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	5	3117	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	6	2541	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	7	784	2000
+13CPROT2	Tyrosine C2-C9	TMS 3	8	337	2000
+13CPROT2	Tryptophan C1-C2	TMS 2	0	143	2000
+13CPROT2	Tryptophan C1-C2	TMS 2	2	31	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	0	128	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	1	55	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	2	23	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	3	87	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	4	43	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	5	59	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	6	43	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	7	58	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	8	81	2000
+13CPROT2	Tryptophan C3-C11	TMS 2	9	18	2000
+13CPROT2	Tryptophan C1-C2	TMS 3	1	100	2000
+13CPROT2	Tryptophan C1-C2	TMS 3	2	96	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	0	43	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	1	47	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	2	186	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	4	64	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	5	181	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	6	119	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	7	122	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	8	23	2000
+13CPROT2	Tryptophan C3-C11	TMS 3	9	43	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	0	66	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	1	42	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	2	41	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	3	32	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	4	43	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	5	31	2000
+13CPROT2	Sucrose (C1-C6gluc and fruc)	TMS 8	6	46	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	0	27	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	1	54	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	2	44	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	3	50	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	4	100	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	5	13	2000
+13CPROT2	Sucrose (C1-C6fructose)	TMS 8	6	54	2000