Automated sample quality assessment

1. A method of assessing the quality of a sample to determine the suitability of the sample for an intended use, the method comprising:

performing biochemical analysis or metabolic profiling on the sample and obtaining results of the biochemical analysis or metabolic profiling,

analyzing the results of the biochemical analysis or metabolic profiling for the presence, absence, and/or amount of one or more biochemicals or metabolites for an intended use, and

analyzing the results of the biochemical analysis or metabolic profiling and assessing the quality of the sample using one or more biomarkers of sample quality to determine whether the sample meets an acceptance criteria for the intended use.

2. The method of claim 1 , wherein assessing the quality of the sample comprises determining the level(s) of the one or more biomarkers of sample quality, identifying aberrant sample quality biomarkers in the sample, listing aberrant sample quality biomarkers, and providing a sample quality assessment.

3. The method of claim 1 , wherein for a sample that is determined to meet the acceptance criteria for the intended use, the result of the biochemical analysis or metabolic profiling analysis is used for the intended use and for a sample that is determined to not meet quality acceptance criteria, either not using the result of the biochemical analysis or metabolic profiling analysis for the intended use or modifying the result of the biochemical analysis or metabolic profiling analysis for the intended use based on the quality assessment analysis.

4. The method of claim 1 , wherein determining whether a sample meets acceptance criteria for the intended use includes assessing compliance with sample handling protocols.

5. The method of claim 4 , wherein assessing compliance with sample handling protocols comprises determining whether violations of the protocols occurred for one or more of sample collection, collection tubes, collection tube additives, processing time from collection, processing incubation temperature, time in storage, storage temperature, or freeze-thaw cycles.

6. The method of claim 1 , wherein determining whether a sample meets acceptance criteria for the intended use includes assessing subject compliance.

7. The method of claim 6 , wherein assessing subject compliance comprises determining whether violations of the protocols occurred for one or more of fasting status, medication and supplement status, smoking status, or diet and exercise compliance.

8. The method of claim 1 , wherein the intended use is selected from the group consisting of informational use, clinical use, and experimental use.

9. The method of claim 1 , wherein the one or more biomarkers of sample quality are selected from the group consisting of 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4), 1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPE (P-16:0/22:6), 1-(1-enyl-palmitoyl)-GPE (P-16:0), 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4), 1,3-7-trimethylurate, 1,3-dihydroxyacetone, 1,5-anhydroglucitol (1,5-AG), 10-heptadecenoate (17:1n7), 10-nonadecenoate (19:1n9), 12,13-DiHOME, 12-HETE, 13-HODE+9-HODE, 15-methylpalmitate, 16a-hydroxy DHEA 3-sulfate, 17,18-DiHETE, 17-methylstearate, 1-arachidonoylglyercophosphate, 1-arachidonoyl-GPC (20:4n6), 1-dihomo-linolenoyl-GPC (20:3n3 or 6), 1-docosahexaenoyl-GPC (22:6), 1-linoleoylglycerol (18:2), 1-linoleoyl-GPC (18:2), 1-margaroyl-GPC (17:0), 1-methylguanosine, 1-myristoyl-GPC (14:0), 1-octadecanol, 1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6), 1-oleoyl-2-linoleoyl-GPE (18:1/18:2), 1-oleoylglycerol (18:1), 1-oleoyl-GPC (18:1), 1-oleoyl-GPI (18:1), 1-palmitoleoyl-GPC (16:1), 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6), 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2), 1-palmitoylglycerol (16:0), 1-palmitoylglycerophosphate, 1-palmitoyl-GPC (16:0), 1-palmityl-2-arachidonoyl-GPC (0-16:0/20:4), 1-pentadecanoylglycerophosphocholine (15:0), 1-stearoyl-2-linoleoyl-GPE (18:0/18:2), 1-stearoyl-2-oleoyl-GPE (18:0/18:1), 1-stearoylglycerophosphoserine, 1-stearoyl-GPC (18:0), 1-stearoyl-GPI (18:0), 2-aminoadipate, 2-aminobutyrate, 2-arachidonoyl-GPC (20:4), 2-arachidonoyl-GPE (20:4), 2′-deoxycytidine, 2′-deoxyguanosine, 2′-deoxyinosine, 2′-deoxyuridine, 2-docosahexaenoyl-GPC (22:6), 2-docosahexaenoyl-GPE (22:6), 2-docosapentaenoyl-GPE (22:5), 2-hydroxy-3-methylvalerate, 2-hydroxybutyrate (AHB), 2-hydroxyglutarate, 2-linoleoyl-GPC (18:2), 2-linoleoyl-GPE (18:2), 2-methylcitrate, 2-oleoyl-GPC (18:1), 2-palmitoleoyl-GPC (16:1), 2-palmitoyl-GPC (16:0), 2-phosphoglycerate, 2-stearoyl-GPC (18:0), 2-stearoyl-GPI (18:0), 3-(3-hydroxyphenyl)propionate, 3-(4-hydroxyphenyl)lactate (HPLA), 3-hydroxy-2-ethylpropionate, 3-hydroxy-3-methylglutarate, 3-hydroxybutyrate (BHBA), 3-hydroxypropanoate, 3-indoxyl sulfate, 3-methyl-2-oxobutyrate, 3-methyl-2-oxovalerate, 3-methyladipate, 3-methyl-catechol-sulfate, 3-methylcrotonylglycine, 3-methylglutarylcarnitine (C6), 3-phosphoglycerate, 4-guanidinobutanoate, 4-hydroxyphenylacetate, 4-hydroxyphenylpyruvate, 4-methyl-2-oxopentanoate, 4-phenylbutyrate, 4-vinylguaiacol-sulfate, 5,6-dihydrothymine, 5,6-dihydrouracil, 5-aminovalerate, 5-dodecenoate (12:1n7), 5-hydroxyhexanoate, 5-KETE, 5-ketogluconate, 5-methyluridine (ribothymidine), 5-oxoproline, 6-beta-hydroxylithocholate, 6-phosphogluconate, 9,10-DiHOME, acetylcarnitine, acetylphosphate, adenosine, adenosine 3′-monophosphate (3′-AMP), adenosine monophosphate (AMP), adipate, alanine, alanylleucine, alanyltyrosine, allo-threonine, alpha-hydroxyisocaproate, alpha-hydroxyisovalerate, alpha-ketobutyrate, alpha-ketoglutarate, arabitol, arabonate, arachidonate (20:4n6), arginine, argininosuccinate, ascorbate (Vitamin C), asparagine, asparagylleucine, aspartate, aspartylleucine, azelate, azelate (nonanedioate), benzoate, beta-alanine, beta-hydroxyisovaleroylcarnitine, beta-hydroxypyruvate, betaine, beta-muricholate, bilirubin (E,E), bilirubin (Z,Z), biliverdin, biopterin, butyrylcarnitine, caffeine, caprate (6:0), caproate (6:0), caprylate (8:0), catechol sulfate, C-glycosyltryptophan, chenodeoxycholate, choline, cinnamoylglycine, cis-4-decenoyl-carnitine, cis-vaccenate (18:1n7), citraconate/glutaconate, citrate, citrulline, cortisone, creatine, cys-gly, oxidized, cysteine sulfinic acid, cysteine-glutathione disulfide, Cysteinylglycine, cytidine, cytidine 5′-monophosphate (5′-CMP), daidzein, decanoylcarnitine (C10), dehydroascorbate, deoxycarnitine, dihomo-linoleate (20:2n6), dihomo-linolenate (20:3n3 or n6), dimethylarginine (SDMA+ADMA), docosadienoate (22:2n6), docosahexaenoate (DHA; 22:6n3), docosapentaenoate (n6 DPA; 22:5n6), docosatrienoate (22:3n3), dopamine sulfate, eicosapentaenoate (EPA; 20:5n3), eicosenoate (20:1), equol sulfate, ergothioneine, erythronate, ethanolamine, flavin adenine dinucleotide (FAD), flavin mononucleotide (FMN), fructose, fumarate, gamma-aminobutyrate (GABA), gamma-glutamylalanine, gamma-glutamylglutamate, gamma-glutamylglutamine, gamma-glutamylglycine, gamma-glutamylhistidine, gamma-glutamylleucine, gamma-glutamylmethionine, gamma-glutamylphenylalanine, gamma-glutamylthreonine, gamma-glutamyltyrosine, gamma-glutamylvaline, gluconate, glucose, glucose 6-phosphate, glucuronate, glutamate, glutamine, glutathione, oxidized (GSSG), glutathione, reduced (GSH), glycerate, glycerol, glycerophosphoethanolamine, glycerophosphorylcholine (GPC), glycine, glycochenodeoxycholate, glycochenodeoxycholate-sulfate, glycocholate, glycodeoxycholate, glycodeoxycholate-sulfate, glycohyocholate, glycolate (hydroxyacetate), glycolithocholate, glycoursodeoxycholate, glycylleucine, glycylproline, glycylvaline, guanosine, gulono-1,4-lactone, hexadecanedioate, hexanoylcarnitine (C6), hexanoylglycine, hippurate, histidine, histidylalanine, homoserine, homostachydrine, HWESASLLR, HWESASXX, hydantoin-5-propionic acid, hypoxanthine, indole-3-carboxylic acid, inosine, inositol 1-phosphate (I1P), Isobar: betaine aldehyde, N-methyldiethanolamine, Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate, isobutyrylcarnitine, isoleucine, isoleucylglycine, isoleucylvaline, isopalmitic acid, isovalerate (C5), isovalerylcarnitine, isovalerylglycine, kojibiose, kynurenate, kynurenine, lactate, laurate (12:0), laurylcarnitine (C12), leucine, leucylalanine, leucylleucine, linoleate (18:2n6), linolenate [alpha or gamma] (18:3n3 or 6), linoleoylcarnitine, lysine, malate, maleate, maltopentaose, maltose, maltotetraose, maltotriose, mannose, margarate (17:0), methionine, methionine sulfoxide, methionylalanine, methylsuccinate, myo-inositol, myristate (14:0), myristoleate (14:1n5), myristoleoylcarnitine, myristoylcarnitine, N(2)-furoyl-glycine, N1-methyladenosine, N2,N2-dimethylguanosine, N6-acetyllysine, N6-carbamoylthreonyladenosine, N6-methyladenosine, N-acetylalanine, N-acetylaspartate (NAA), N-acetyl-beta-alanine, N-acetylglutamate, N-acetylglycine, N-acetylleucine, N-acetylmethionine, N-formylmethionine, N-glycolylneuraminate, nicotinamide, nicotinamide adenine dinucleotide (NAD+), nonadecanoate (19:0), o-cresol-sulfate, octanoylcarnitine, oleate (18:1n9), oleate-vaccenate (18:1), oleic ethanolamide, Oleoyl ethanolamide, oleoylcarnitine (C18), oleoyl-ethanolamide, O-methylcatechol-sulfate, ophthalmate, ornithine, orotate, oxalate (ethanedioate), palmitate (16:0), palmitoleate, palmitoleate (16:1n7), palmitoyl ethanolamide, palmitoyl sphingomyelin (d18:1/16:0), palmitoylcarnitine (C16), palmitoyl-ethanolamide, pantothenate, pelargonate (9:0), pentadecanoate (15:0), phenylacetate, phenylacetylglycine, phenylalanine, phenylalanylly sine, phenylalanyltryptophan, phenyllactate (PLA), phenylpropionylglycine, phenylpyruvate, phosphoenolpyruvate (PEP), phosphoethanolamine, pipecolate, prolylglycine, prolylleucine, propionylcarnitine, pseudouridine, pyridoxate, pyrraline, pyruvate, quinate, ribitol, riboflavin (Vitamin B2), ribose, ribose 5-phosphate, ribulose, S-adenosylhomocysteine (SAH), sarcosine (N-Methylglycine), sebacate (decanedioate), serylleucine, serylphenyalanine, seryltyrosine, S-methylglutathione, sorbitol, spermidine, spermine, sphinganine, Sphinganine-1-phosphate, sphingosine, sphingosine 1-phosphate, stachydrine, stearate (18:0), stearidonate (18:4n3), stearoylcarnitine (C18), stearoyl-ethanolamide, suberylglycine, succinate, succinimide, succinylcarnitine, tagatose, tartronate (hydroxymalonate), taurine, tauro-beta-muricholate, taurochenodeoxycholate, taurocholate, taurodeoxycholate, tauroursodeoxycholate, tetradecanedioate, threonine, thymine, tiglylcarnitine, trans-4-hydroxyproline, trigonelline (N′-methylnicotinate), tryptophan, undecanedioate, uracil, urate, urea, uridine, valerylglycine, valine, valylglycine, valylvaline, xanthine, xylonate and the sample quality biomarkers cysteinylglycine, sphinganine-1-phosphate, and combinations thereof.

10. The method of claim 2 , wherein the sample quality assessment is used to:

distinguish biochemical changes due to disease or disorder or experimental design from artifacts due to unacceptable sample quality,

identify and provide a list of affected sample quality parameters,

and/or

provide a list of recommended approaches for evaluating the sample.

11. The method of claim 2 , wherein the sample quality assessment further comprises providing one or more of the following recommendations:

application of a correction factor to one or more biochemicals or metabolites before using the one or more biochemicals or metabolites in a further assessment,

elimination of certain biochemicals, metabolites, or biochemical pathways from the biochemical analysis or metabolic profiling analysis,

substitution of certain biochemicals or metabolites with a different biochemical or metabolite in a certain biochemical pathway; or

rejection of the sample for the intended use.

12. The method of claim 1 , further comprising using a determined level of the one or more biomarkers in a composite score.

13. The method of claim 2 , further comprising associating aberrant sample quality biomarkers with sample quality parameters and providing a list of affected sample quality parameters.

14. The method of claim 1 , wherein at least a portion of the method is automated.