Data for NIST SRM Smoker non-Smoker Urine Comparison (Study ST000420)

(Analysis AN000662)

Values for each metabolite have been scaled by dividing by the mean across all factors

Cluster analysis cannot be performed on this study (too few factors)

Metabolite
1-monopalmitin	0.9612	1.0388
2-deoxyerythritol	0.7952	1.2048
2-deoxytetronic acid nist	0.7466	1.2534
2-hydroxybutanoic acid	1.0578	0.9422
2-hydroxyglutaric acid	0.4667	1.5333
2-hydroxyhippuric acid	1.4972	0.5028
2-hydroxypyridine	0.6406	1.3594
3-(3-hydroxyphenyl)propionic acid	0.4664	1.5336
3,4-dihydroxycinnamic acid	0.8426	1.1574
3-hydroxybenzoic acid (likely)	0.7683	1.2317
3-hydroxyphenylacetic acid	1.0500	0.9500
4-hydroxy-3-methoxybenzoic acid	0.5465	1.4535
4-hydroxybenzoic acid	0.6106	1.3894
4-hydroxybutyric acid	0.5944	1.4056
4-hydroxypyridine	0.5042	1.4958
5-aminovaleric acid lactame	0.2714	1.7286
5-hydroxy-3-indoleacetic acid	0.6307	1.3693
5-hydroxymethyl-2-furoic acid nist	0.4523	1.5477
alanine	0.7393	1.2607
alpha-ketoglutarate	0.4100	1.5900
aminomalonic acid	0.1987	1.8013
arabinose	0.3991	1.6009
arabitol	0.2191	1.7809
arachidiic acid	0.8915	1.1085
asparagine dehydrated	0.6101	1.3899
asparagine minor	0.6532	1.3468
aspartate minor	0.2308	1.7692
azelaic acid	0.6237	1.3763
behenic acid	0.8450	1.1550
benzoic acid	0.8326	1.1674
butane-2,3-diol nist	0.4104	1.5896
capric acid	0.1089	1.8911
caprylic acid	1.1795	0.8205
catechol (likely)	0.7674	1.2326
chlorogenic acid major	0.5628	1.4372
citraconic acid major TMS2	0.6369	1.3631
citric acid	0.9910	1.0090
cyanoalanine	0.5003	1.4997
cyclohexylamine 1tms	1.1194	0.8806
cystine	1.0884	0.9116
enolpyruvate nist	0.8506	1.1494
epsilon-caprolactam (likely)	0.9014	1.0986
fructose	0.6091	1.3909
fructose 2	0.7625	1.2375
fumaric acid	0.8960	1.1040
gluconic acid	1.2850	0.7150
glucose	1.2441	0.7559
glucose 2	1.4452	0.5548
glucose-6-phosphate major	0.5119	1.4881
glucose-6-phosphate minor	0.2700	1.7300
glutamine 3TMS major	0.7291	1.2709
glutamine dehydrated	0.4261	1.5739
glutaric acid	0.8608	1.1392
glyceric acid	1.0981	0.9019
glycerol	0.8527	1.1473
glycine	1.5905	0.4095
glycolic acid	0.6576	1.3424
heptadecanoic acid	0.9309	1.0691
hexanedioic acid, bis(2-ethylhexyl) ester nist (likely)	0.8564	1.1436
hexose pertms nist	1.2632	0.7368
hippuric acid 2tms	0.7405	1.2595
histidine 2	0.7322	1.2678
hydroxylamine	0.7433	1.2567
isoleucine	0.9387	1.0613
isothreonic acid 2	0.5733	1.4267
isothreonic acid 4	1.0026	0.9974
itaconic acid	0.4833	1.5167
lactic acid	0.6704	1.3296
lactobionic acid 1	0.8972	1.1028
leucine	0.2501	1.7499
levoglucosan	0.5789	1.4211
lysine	1.2552	0.7448
maleimide	0.8773	1.1227
malonic acid	0.7159	1.2841
mannose	1.8577	0.1423
methionine (likely)	0.7295	1.2705
methylmaleic acid	0.8178	1.1822
methyltetrahydrophenanthrenone2 nist	0.8772	1.1228
myo-inositol	1.6934	0.3066
myristic acid	0.6659	1.3341
n-acetyl-d-hexosamine 2	0.9673	1.0327
N-acetyl-L-aspartic acid 1	0.5211	1.4789
N-acetyl-L-aspartic acid TMS3	0.5051	1.4949
n-methylalanine	0.8635	1.1365
octadecanol	0.9922	1.0078
oleic acid	0.9144	1.0856
oxoproline	0.4347	1.5653
palmitic acid	0.9840	1.0160
pantothenic acid	1.2764	0.7236
pelargonic acid	0.9363	1.0637
pentadecanoic acid	1.5497	0.4503
phenol	0.5444	1.4556
phenylacetic acid	0.9783	1.0217
phenylalanine	0.6821	1.3179
phosphate	1.0487	0.9513
phthalate ester	0.7555	1.2445
phthalic acid	0.6250	1.3750
pipecolinic acid	1.1203	0.8797
possible sucrose	0.8332	1.1668
proline	0.9240	1.0760
pseudo-uridine	0.4944	1.5056
putrescine	0.3349	1.6651
ribitol	0.8264	1.1736
ribitol (likely)	0.5456	1.4544
salicylic acid	1.6227	0.3773
serine	1.0517	0.9483
serine minor	0.6474	1.3526
shikimic acid	0.3705	1.6295
sorbitol	0.7898	1.2102
stearic acid	0.9540	1.0460
succinic acid	0.5458	1.4542
threonine	0.6867	1.3133
threose	0.5394	1.4606
trans-4-hydroxy-L-proline minor1	0.2387	1.7613
tryptophan	0.7740	1.2260
tyrosine	0.8193	1.1807
udp-glucuronic acid	0.2636	1.7364
uracil	0.9154	1.0846
uric acid	1.0145	0.9855
valine	0.8928	1.1072
valine 1tms	0.9944	1.0056
vanilylmandelic acid	0.4417	1.5583
xylose 2	0.5351	1.4649
z dioctylphtalate	0.9790	1.0210
z mstfa artifact	0.4867	1.5133
z polysiloxane	0.9600	1.0400

Cluster analysis cannot be performed on this study (too few factors)

Factors: