Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Global metabolomics of human milk fractions (Study ST000957)

Reversed phase NEGATIVE ION MODE (Analysis AN001571)

Metabolite	Structure	F1	F2	F3
Taurocholic acid (TCA)	ME237322	0.52	0.90	1.58
L-ISOLEUCINE	ME237281	0.62	1.55	0.83
Monobutyl phthalate	ME237294	0.90	1.34	0.75
N-ACETYL-L-ASPARTIC ACID	ME237298	0.40	1.29	1.31
3,4-Dihydroxybenzenesulfonic Acid	ME237227	0.42	1.31	1.27
Mannitol	ME237293	0.44	1.29	1.26
3-HYDROXYKYNURENINE	ME237230	0.39	1.34	1.26
Ferulic acid sulfate	ME237260	0.37	1.32	1.31
N-Acetylaspartylglutamic acid	ME237295	0.35	1.34	1.31
Kynurenic Acid	ME237273	0.33	1.47	1.19
INDOXYL SULFATE	ME237271	0.24	1.47	1.29
4-Hydroxybenzenesulfonic Acid	ME237233	0.31	1.44	1.25
Xanthurenic Acid	ME237333	0.32	1.41	1.27
2-Hydroxyhippuric acid	ME237226	0.30	1.38	1.32
Vanilloylglycine	ME237331	0.26	1.42	1.32
ASCORBIC ACID	ME237244	0.66	1.05	1.29
L-VALINE	ME237288	0.64	1.10	1.26
L-TYROSINE	ME237286	0.54	1.21	1.25
Testosterone sulfate	ME237323	0.56	1.20	1.25
THREONINE/HOMOSERINE	ME237324	0.57	1.19	1.24
ASCORBIC ACID-2H_R1	ME237245	0.57	1.24	1.18
ISOCITRIC ACID	ME237272	0.58	1.24	1.19
Pantothenic Acid	ME237310	0.60	1.22	1.18
URIDINE	ME237329	0.58	1.21	1.20
LEUCINE	ME237276	0.61	1.19	1.19
P-Cresol Sulfate	ME237311	0.62	1.19	1.19
5-HYDROXY-L-TRYPTOPHAN	ME237235	0.62	1.20	1.17
CITRATE	ME237250	0.64	1.20	1.17
ALDOPENTOSE	ME237240	0.62	1.17	1.21
UROCANATE	ME237330	0.65	1.15	1.21
N-BOC-L-Alanine	ME237300	0.53	1.36	1.11
XANTHINE	ME237332	0.53	1.34	1.13
3-METHYL-2-OXOVALERIC ACID	ME237231	0.49	1.32	1.18
HEXANESULFONIC ACID-Sulfate	ME237269	0.48	1.36	1.16
L-KYNURENINE	ME237282	0.57	1.28	1.15
NICOTINAMIDE	ME237307	0.57	1.29	1.14
ALPHA-HYDROXYISOBUTYRIC ACID	ME237242	0.52	1.28	1.19
CYTIDINE	ME237254	0.54	1.28	1.18
N-ACETYL-DL-GLUTAMIC ACID	ME237296	0.49	1.29	1.21
3-SULFINO-L-ALANINE	ME237232	0.50	1.27	1.23
Tryptophan	ME237325	0.52	1.25	1.23
3^-CMP	ME237228	0.76	1.22	1.02
ASCORBIC ACID-2H_R2	ME237246	0.68	1.29	1.03
PHOSPHONOACETATE	ME237312	0.81	0.96	1.22
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	ME237257	0.91	1.04	1.05
N-BOC-L-Aspartic Acid_R1	ME237301	0.93	1.04	1.03
N-BOC-L-Aspartic Acid_R2	ME237302	0.92	1.05	1.03
L-2-PHOSPHOGLYCERIC ACID	ME237274	0.87	1.06	1.07
L-GLUTAMIC ACID	ME237278	0.87	1.05	1.08
HOMOCYSTEINE	ME237270	0.85	1.07	1.08
4-oxoproline	ME237234	0.86	1.06	1.09
ASPARTATE	ME237247	0.86	1.06	1.08
GLYCERIC ACID	ME237264	0.89	1.06	1.05
TAURINE	ME237320	0.87	1.07	1.06
LACTATE	ME237275	0.69	1.18	1.13
Glycocholic Acid (GCA)	ME237265	0.65	1.10	1.16
GUANIDINOACETATE	ME237266	0.70	1.12	1.18
NALPHA-ACETYL-L-LYSINE	ME237299	0.70	1.13	1.18
Fumaric Acid	ME237261	0.73	1.14	1.13
URATE_R1	ME237327	0.74	1.13	1.12
CMP	ME237251	0.79	1.12	1.09
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R1	ME237255	0.80	1.12	1.09
MALATE	ME237292	0.76	1.16	1.08
URATE_R2	ME237328	0.76	1.16	1.09
L-GLUTAMINE	ME237279	0.76	1.14	1.10
N-METHYL-L-GLUTAMATE	ME237309	0.77	1.12	1.11
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R2	ME237256	0.77	1.08	1.14
L-METHIONINE	ME237284	0.79	1.08	1.13
N-ACETYL-D-MANNOSAMINE	ME237297	0.80	1.05	1.15
2-hydroxyglutarate	ME237225	0.81	1.02	1.17
Pyruvate	ME237314	0.81	1.03	1.15
Cyclic ADP-ribose	ME237253	1.15	0.79	1.06
Taurochenodesoxycholic acid (T-CDCA)	ME237321	1.00	0.85	1.16
SUCCINATE	ME237317	1.23	0.92	0.84
N-BOC-L-Tryptophan_R2	ME237306	1.01	0.97	1.01
6-Hydroxycaproic acid_R3	ME237238	1.00	0.98	1.02
N-BOC-L-Tryptophan_R1	ME237305	1.00	0.99	1.01
Guanosine	ME237268	0.96	1.04	0.99
TARTARIC ACID	ME237319	0.97	1.04	0.99
N-BOC-L-tert-Leucine_R2	ME237304	1.00	1.01	1.00
Leucine-D10	ME237277	0.99	1.02	0.99
N-BOC-L-tert-Leucine_R1	ME237303	0.99	1.02	0.99
SARCOSINE/BETA-ALANINE	ME237316	1.13	0.99	0.87
L-Leucine-13C6	ME237283	1.11	0.99	0.90
Salicylic Acid-D4	ME237315	1.10	0.98	0.91
Tryptophan-2,3,3-D3	ME237326	1.04	0.99	0.97
2,4-Dinitrophenol (herbicide)	ME237224	1.07	0.97	0.96
D-SACCHARIC ACID	ME237259	1.08	0.97	0.95
L-Phenylalanine-13C6	ME237285	1.06	0.96	0.98
Nicotinamide ribotide	ME237308	1.06	0.97	0.97
L-Tyrosine-13C6	ME237287	1.15	0.92	0.94
Succinic-2,2,3,3-D4 Acid	ME237318	1.12	0.93	0.94
BOC-L-Tyrosine_R1	ME237248	1.10	0.95	0.95
BOC-L-Tyrosine_R2	ME237249	1.11	0.94	0.95
GLUTATHIONE	ME237263	2.08	0.26	0.29
Docosahexaenoic Acid (22:6)	ME237258	2.60	0.13	0.66
a-LINOLENIC ACID	ME237241	2.22	0.14	0.64
Arachidonic Acid (20:4)	ME237243	2.22	0.07	0.72
Linoleic Acid (18:2)	ME237280	2.20	0.09	0.71
6-Hydroxycaproic acid_R2	ME237237	1.83	0.09	1.08
LysoPE (18:1)	ME237291	1.85	0.15	0.99
Creatine-D3	ME237252	1.38	0.34	0.52
Plasmenyl-LysoPE (P-18:1)	ME237313	1.46	0.42	1.09
3-Hydroxydecanoic acid	ME237229	1.56	0.36	1.07
LysoPE (18:0)	ME237290	1.52	0.40	1.09
6-Hydroxycaproic acid_R1	ME237236	1.40	0.48	1.13
LysoPE (16:0)	ME237289	1.31	0.48	1.21
ADP	ME237239	1.52	0.51	0.80
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	ME237262	1.49	0.71	0.80
GUANINE	ME237267	1.39	0.79	0.82

Factors:

F1	Milk fraction:fat
F2	Milk fraction:skim
F3	Milk fraction:whole

Data matrix