TargetSearch - a Bioconductor package for the efficient preprocessing of GC-MS metabolite profiling data

BMC Bioinformatics

Table 1 Summary of the standard mixture metabolite profiling.

Name	Mass count	RI	Score	RI dev	Sample Count	Corr Coef
Glycolic acid	20	1056.8	977	6.2	27	0.874
Alanine	19	1090.0	950	0.7	27	0.968
Valine	20	1213.5	960	-4.7	27	0.982
Leucine	7	1267.9	995	-1.8	27	0.988
Isoleucine	7	1289.7	993	-1.1	27	0.990
Proline	20	1299.2	869	-1.2	27	0.987
Nicotinic acid	13	1301.5	959	-1.7	27	0.986
Glycine	15	1305.0	790	-0.5	27	0.976
Fumaric acid	20	1346.1	880	0.1	27	0.982
Serine	21	1353.2	929	0.1	27	0.991
Threonine	21	1380.1	917	-0.6	27	0.997
Glutaric acid	20	1402.7	961	-1.7	27	0.947
Alanine, beta-	21	1429.8	929	-5.0	27	0.994
Homoserine	20	1443.7	949	-1.5	27	0.820
Aspartic acid	20	1510.0	915	-0.2	27	0.983
Methionine	20	1519.2	922	-4.7	27	0.985
Butyric acid, 4-amino-	19	1530.0	967	-3.5	27	0.950
Glutaric acid, 2-oxo-	19	1567.0	955	1.2	27	0.951
Phenylalanine	21	1635.3	936	-6.0	27	0.982
Ribose \| Arabinose	20 \| 20	1662.7 \| 1662.7	915 \| 942	4.2 \| -4.7	27	0.829
Suberic acid	20	1695.0	867	-0.3	27	0.985
Aconitic acid	19	1736.9	977	3.6	27	0.919
Shikimic acid	15	1791.4	975	1.1	27	0.986
Citric acid	17	1806.1	920	-1.6	27	0.948
Isocitric acid	9	1804.6	909	0.0	27	0.828
Arginine	16	1817.8	826	-3.4	27	0.993
Quinic acid	14	1845.0	882	-1.8	27	0.896
Fructose	22	1854.3	922	1.9	27	0.867
Mannose	21	1869.1	908	-0.1	27	0.689
Lysine	20	1912.0	856	0.3	27	0.993
Histidine	17	1914.1	443	-2.5	27	0.983
Galacturonic acid	22	1926.8	948	0.7	27	0.783
Tyrosine	21	1934.0	955	-1.4	27	0.988
Sinapic acid	20	2056.1	962	-2.4	27	0.868
Inositol, myo-	21	2085.0	911	-1.2	27	0.959
Caffeic acid	21	2133.0	957	0.2	27	0.913
Phytol	21	2169.7	954	-0.6	27	0.745
Tryptamine	19	2244.2	864	-14.8	27	0.838
Fructose-6-phosphate	12	2286.3	661	6.5	27	0.738
Cystine	13	2290.0	860	0.6	27	0.971
Glucose-6-phosphate	21	2301.9	958	5.2	27	0.866
Maltose	4	2723.7	716	3.4	27	0.741
Trehalose	16	2729.8	853	0.3	27	0.949

The summarised metabolite profile of the chemical standards (see Additional file 6 for full information). Name: metabolite name; Mass count: the number of correlating masses; RI: averaged RI; Score: spectrum similarity according to (1); RI dev; RI deviation from the expected RI; Sample Count: the number of samples in which the metabolite was found; Corr Coef: the correlation coefficient between metabolite input concentration and abundance estimation.

ISSN: 1471-2105