Abstract
This review aims to describe the most significant applications of mass spectrometry-based metabolomics in the field of chemical food safety. A particular discussion of all the different analytical steps involved in the metabolomics workflow (sample preparation, mass spectrometry analytical platform and data processing) will be addressed.
Papers of special note have been highlighted as: •• of considerable interest
References
- 1 . Application of proteomics and metabolomics for investigation of food toxins. Food Res. Int. 54(1), 1042–1051 (2013).Crossref, CAS, Google Scholar
- 2 Metabolomics in food analysis: application to the control of forbidden substances. Drug Test Anal. 4, 10 (2012).Crossref, Medline, Google Scholar
- 3 . Metabolomics, peptidomics and proteomics applications of capillary electrophoresis–mass spectrometry in Foodomics: a review. Anal. Chim. Acta. 802, 1–13 (2013).Crossref, Medline, CAS, Google Scholar
- 4 . Metabolomics approaches based on mass spectrometry for food safety, quality and traceability. Trends Analyt. Chem. 52, 74–87 (2013).Crossref, CAS, Google Scholar
- 5 . Metabolomics in toxicology:preclinical and clinical applications. Toxicol. Sci. 120(Suppl. 1), S146–S170 (2011).Crossref, Medline, CAS, Google Scholar
- 6 . Metabolomics analysis II. Preparation of biological samples prior to detection. Trends Analyt. Chem. 29(2), 120–127 (2010).•• Reference paper on biological samples preparation.Crossref, CAS, Google Scholar
- 7 . Recent developments in sample-pretreatment techniques for mass spectrometry-based metabolomics. Trends Analyt. Chem. 64, 157–167 (2014).Crossref, Google Scholar
- 8 Current metabolomics: practical applications. J. Biosc.i Bioeng. 115(6), 579–589 (2013).Crossref, Medline, CAS, Google Scholar
- 9 Mass spectrometry-based metabolomics applied to the chemical safety of food. Trends Analyt. Chem. 30(2), 292–301 (2011).Crossref, CAS, Google Scholar
- 10 . LC–HRMS based metabolomics screening model to detect various β-agonists treatments in bovines. Metabolomics
doi: 10.1007/s11306-014-0705-3 (2014).•• Very first implementation of a screening test based on metabolomics to detect b-agonist administration to bovines.Google Scholar - 11 . Sweat: a sample with limited present applications and promising future in metabolomics. J. Pharm. Biomed. Anal. 90, 139–147 (2014).Crossref, Medline, CAS, Google Scholar
- 12 Liquid chromatography-mass spectrometry methods for urinary biomarker detection in metabonomic studies with application to nutritional studies. Biomed. Chromatogr. 24(7), 737–743 (2010).Crossref, Medline, CAS, Google Scholar
- 13 . Current practice of liquid chromatography-mass spectrometry in metabolomics and metabonomics. J. Pharm. Biomed. Anal. 87, 12–25 (2014).Crossref, Medline, CAS, Google Scholar
- 14 . Recent and potential developments of biofluid analyses in metabolomics. J. Proteomics 75(4), 1079–1088 (2012).Crossref, Medline, CAS, Google Scholar
- 15 . Evaluation of specific gravity as normalization strategy for cattle urinary metabolome analysis. Metabolomics 10(4), 627–637 (2014).Crossref, CAS, Google Scholar
- 16 . Preparation of urine samples prior to targeted or untargeted metabolomics mass spectrometry analysis. Trends Analyt. Chem. 41, 75–85 (2012).•• Extended review on urine preparation covering main associated issues.Crossref, CAS, Google Scholar
- 17 . Development of a metabolomic approach based on liquid chromatography-high resolution mass spectrometry to screen for clenbuterol abuse in calves. Analyst 134(8), 1637–1646 (2009).Crossref, Medline, CAS, Google Scholar
- 18 Targeted and untargeted profiling of biological fluids to screen for anabolic practices in cattle. Trends Analyt. Chem. 29(11), 1269–1280 (2010).Crossref, CAS, Google Scholar
- 19 Assessment of two complementary liquid chromatography coupled to high resolution mass spectrometry metabolomics strategies for the screening of anabolic steroid treatment in calves. Anal. Chim. Acta. 700(1–2), 144–154 (2011).Crossref, Medline, CAS, Google Scholar
- 20 . Potential and limitations of non-targeted fingerprinting for authentication of food in official control. Food Research International 60, 189–204 (2014).Crossref, CAS, Google Scholar
- 21 . The importance of experimental design and QC samples in large-scale and MS-driven untargeted metabolomic studies of humans. Bioanalysis 4(18), 2249–2264 (2012).Link, CAS, Google Scholar
- 22 . Ultrasound: a subexploited tool for sample preparation in metabolomics. Anal. Chim. Acta. 806, 74–84 (2014).Crossref, Medline, CAS, Google Scholar
- 23 Elimination kinetic of 17beta-estradiol 3-benzoate and 17beta-nandrolone laureate ester metabolites in calves’ urine. J. Steroid Biochem. Mol. Bio. 110(1–2), 30–38 (2008).Crossref, Medline, CAS, Google Scholar
- 24 . A new reliable sample preparation for high throughput focused steroid profiling by gas chromatography-mass spectrometry. J. Chromatogr. A 1217(43), 6652–6660 (2010).Crossref, Medline, CAS, Google Scholar
- 25 . Rapid screening of anabolic steroids in horse urine with ultra-high-performance liquid chromatography/tandem mass spectrometry after chemical derivatisation. J. Chromatogr. A 1232(0), 257–265 (2012).Crossref, Medline, CAS, Google Scholar
- 26 Elimination kinetic of 17-estradiol 3-benzoate and 17-nandrolone laureate ester metabolites in calves urine. J. Steroid Biochem. Mol. Bio. 110(1–2), 30–38 (2008).Crossref, Medline, CAS, Google Scholar
- 27 Monitoring the endogenous steroid profile disruption in urine and blood upon nandrolone administration: An efficient and innovative strategy to screen for nandrolone abuse in entire male horses. Drug Test. Anal. 6(4), 376–388 (2014).Crossref, Medline, CAS, Google Scholar
- 28 5 alpha-Estrane-3 beta,17 beta-diol and 5 beta-estrane-3 alpha,17 beta-diol: Definitive screening biomarkers to sign nandrolone abuse in cattle? J. Steroid Biochem. Mol. Biol. 126(3–5), 65–71 (2011).Crossref, Medline, CAS, Google Scholar
- 29 . Estranediols profiling in calves’ urine after 17beta-nandrolone laureate ester administration. J. Steroid Biochem. Mol. Biol. 121(3–5), 626–632 (2010).Crossref, Medline, CAS, Google Scholar
- 30 . Global urine fingerprinting by LC-ESI(+)-HRMS for better characterization of metabolic pathway disruption upon anabolic practices in bovine. Metabolomics 1–14 (2014).Google Scholar
- 31 Human urinary biomarkers of dioxin exposure: Analysis by metabolomics and biologically driven data dimensionality reduction. Toxicol. Lett. 230(2), 234–243 (2013).Crossref, Medline, Google Scholar
- 32 Generic and rapid determination of veterinary drug residues and other contaminants in raw milk by UPLC tandem MS. J. Chromatogr. B Analyt. Technol. Biomed. Life Sci. 906, 48–57 (2012).Crossref, Medline, CAS, Google Scholar
- 33 . Development of an improved high resolution mass spectrometry based multi residue method for veterinary drugs in various food matrices. Anal. Chim. Acta. 700, 86–94 (2011).Crossref, Medline, CAS, Google Scholar
- 34 . Evaluation of a multi-class, multi residue liquid chromatography-tandem mass spectrometry method for the analysis of 120 veterinary drugs in bovine kidney. Drug Test Anal. 4, 91–102 (2012).Crossref, Medline, CAS, Google Scholar
- 35 Comparison of QuEChERS sample preparation methods for the analysis of pesticide residues in fruits and vegetables. J. Chromatogr. A 1217(16), 2548–2560 (2010).Crossref, Medline, CAS, Google Scholar
- 36 . Evaluation of a rapid screening method for chemical contaminants of concern in four food related matrices using QuEChERS extraction, UHPLC and high resolution mass spectrometry. Food Addit. Contam. Part A Chem. Anal. Control Expo. Risk Assess. 28, 1324–1339 (2011).Crossref, Medline, CAS, Google Scholar
- 37 . Multi-class, multi-residue analysis of pesticides, polychlorinated biphenyls, polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers and novel flame retardants in fish using fast, low pressure, GC-tandem MS. Anal. Chim. Acta (758), 80–92 (2013).Crossref, Medline, Google Scholar
- 38 . Metabolomics analysis I. Selection of biological samples and practical aspects preceding sample preparation. Trends Analyt. Chem. 29(2), 111–119 (2010).•• Comprehensive review of requirements, issues and pitfalls in samples selection.Crossref, CAS, Google Scholar
- 39 Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat. Protoc. 6(7), 1060–1083 (2011).•• Reference paper on serum preparation for metabolomics purposes.Crossref, Medline, CAS, Google Scholar
- 40 Gas chromatography coupled to mass spectrometry-based metabolomic to screen for anabolic practices in cattle: identification of 5a-androst-2-en-17-one as new biomarker of 4-androstenedione misuse. J. Mass Spectrom. 47(1), 131–140 (2012).Crossref, Medline, CAS, Google Scholar
- 41 5alpha-Estrane-3beta,17beta-diol and 5beta-estrane-3alpha,17beta-diol: definitive screening biomarkers to sign nandrolone abuse in cattle? J. Steroid Biochem. Mol. Biol. 126(3–5), 65–71 (2011).Crossref, Medline, CAS, Google Scholar
- 42 An untargeted multi-technique metabolomics approach to studying intracellular metabolites of HepG2 cells exposed to 2,3,7,8-tetrachlorodibenzo-p-dioxin. BMC Genomics 12(1), 251 (2011).Crossref, Medline, CAS, Google Scholar
- 43 Integrated analysis of transcriptomics and metabonomics profiles in aflatoxin B1-induced hepatotoxicity in rat. Food Chem. Toxicol. 55, 444–455 (2013).Crossref, Medline, CAS, Google Scholar
- 44 . Hippocampal metabolomics reveals 2,3,7,8-tetrachlorodibenzo-p-dioxin toxicity associated with ageing in Sprague-Dawley rats. Talanta 85(2), 1007–1012 (2011).Crossref, Medline, CAS, Google Scholar
- 45 Metabolomics Identifies an Inflammatory Cascade Involved in Dioxin- and Diet-Induced Steatohepatitis. Cell Metab. 16(5), 634–644 (2012).Crossref, Medline, CAS, Google Scholar
- 46 . Metabolomic profiling of in vivo plasma responses to dioxin-associated dietary contaminant exposure in rats: implications for identification of sources of animal and human exposure. Environmental Science & Technology 47(10), 5409–5418 (2013).•• One of the very few example of metabolomics application to reveal chemical exposure to an environmental contaminant.Crossref, Medline, Google Scholar
- 47 Development and application of a metabolomic approach based on liquid chromatography-high resolution mass spectrometry to reveal an illegal administration of recombinant equine growth hormone in horse from urinary and plasmatic biological signatures. Metabolomics 7, 9 (2011).Crossref, Google Scholar
- 48 . LC/MS-based non-targeted metabolomics for the investigation of general toxicity of 2,3,7,8-tetrachlorodibenzo-p-dioxin in C57BL/6J and DBA/2J mice. Int. J. Mass Spectrom. 301(1–3), 29–36 (2011).Crossref, CAS, Google Scholar
- 49 . Rapid Screening of Anabolic Steroids in Urine by Reactive Desorption Electrospray Ionization. Anal. Chem. 79(21), 8327–8332 (2007).Crossref, Medline, CAS, Google Scholar
- 50 . Rapid screening of clenbuterol in urine samples by desorption electrospray ionization tandem mass spectrometry. Rapid Commun. Mass Spectrom. 22(12), 1882–1888 (2008).Crossref, Medline, CAS, Google Scholar
- 51 . Feasibility of desorption electrospray ionization mass spectrometry for rapid screening of anabolic steroid esters in hair. Anal. Chim. Acta. 700(1–2), 63–69 (2011).Crossref, Medline, CAS, Google Scholar
- 52 . Confirmation and 3D profiling of anabolic steroid esters in injection sites using imaging desorption electrospray ionisation (DESI) mass spectrometry. Food Addit. Contam. Part A Chem. Anal. Control Expo. Risk Assess. 30(6), 1012–1019 (2013).Crossref, Medline, CAS, Google Scholar
- 53 . High throughput identification and quantification of anabolic steroids esters by atmospheric solids analysis probe (ASAP) mass spectrometry for efficient screening of drug preparations. Anal. Chem. 86(12), 5649–5655 (2014).Crossref, Medline, Google Scholar
- 54 . Liquid chromatography-mass spectrometry based global metabolite profiling: A review. Anal. Chim. Acta 711, 7–16 (2012).Crossref, Medline, CAS, Google Scholar
- 55 . METABOLOMIC APPLICATIONS OF HILIC-LC–MS. Mass Spectrom. Rev. 29(5), 671–684 (2010).Crossref, Medline, CAS, Google Scholar
- 56 . Flow infusion electrospray ionisation mass spectrometry for high throughput, non-targeted metabolite fingerprinting: a review. Metabolomics 9(1), S4–S29 (2013).Crossref, CAS, Google Scholar
- 57 . Mass spectrometry sampling under ambient conditions with desorption electrospray ionization. Science 306(5695), 471–473 (2004).Crossref, Medline, CAS, Google Scholar
- 58 . Versatile new ion source for the analysis of materials in open air under ambient conditions. Anal. Chem. 77(8), 2297–2302 (2005).Crossref, Medline, CAS, Google Scholar
- 59 . Analysis of solids, liquids, and biological tissues uUsing solids probe itroduction at atmospheric pressure on commercial LC/MS instruments. Anal. Chem. 77(23), 7826–7831 (2005).Crossref, Medline, CAS, Google Scholar
- 60 . Challenging applications offered by direct analysis in real time (DART) in food-quality and safety analysis. Trends Analyt. Chem. 30, 14 (2011).Crossref, Google Scholar
- 61 . High resolution mass spectrometry based techniques at the crossroads of metabolic pathways. Mass Spectrom. Rev. (Epub) (2013).Medline, Google Scholar
- 62 . Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC bioinformatics 8, 105 (2007).Crossref, Medline, Google Scholar
- 63 . Data processing for mass spectrometry-based metabolomics. J. Chromatogr. A 1158(1–2), 318–328 (2007).Crossref, Medline, CAS, Google Scholar
- 64 . Quality control of herbal medicines. J. Chromatogr. B Analyt. Technol. Biomed. Life Sci. 812(1–2), 53–70 (2004).Crossref, Medline, CAS, Google Scholar
- 65 . XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Anal. Chem. 78, 779–787 (2006).Crossref, Medline, CAS, Google Scholar
- 66 . MetAlign: interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing. Anal. Chem. 81(8), 3079–3086 (2009).Crossref, Medline, CAS, Google Scholar
- 67 . Review on metabolomics for food authentication. Food Research International (2013).Medline, Google Scholar
- 68 . MZmine. toolbox for processing and visualization of mass spectrometry based molecular profile data. Bioinformatics 22(5), 634–636 (2006).Crossref, Medline, CAS, Google Scholar
- 69 . IDEOM: an Excel interface for analysis of LC–MS-based metabolomics data. Bioinformatics 28(7), 1048–1049 (2012).Crossref, Medline, CAS, Google Scholar
- 70 . CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Anal. Chem. 84(1), 283–289 (2012).Crossref, Medline, CAS, Google Scholar
- 71 ProbMetab: an R package for Bayesian probabilistic annotation of LC–MS-based metabolomics. Bioinformatics 30(9), 1336–1337 (2014).Crossref, Medline, CAS, Google Scholar
- 72 . Analytical error reduction using single point calibration for accurate and precise metabolomic phenotyping. J. Proteome Res. 8(11), 9 (2009).•• Very efficient algorithm to normalize different batches of analysis.Crossref, Google Scholar
- 73 . A QC approach to the determination of day-to-day reproducibility and robustness of LC–MS methods for global metabolite profiling in metabonomics/metabolomics. Bioanalysis 4(18), 2239–2247 (2012).Link, CAS, Google Scholar
- 74 Large-scale human metabolomics studies: a strategy for data (pre-) processing and validation. Anal. Chem. 78(2), 567–574 (2006).Crossref, Medline, CAS, Google Scholar
- 75 . Supervised pattern recognition in food analysis. J. Chromatogr. A 1158(1–2), 196–214 (2007).Crossref, Medline, CAS, Google Scholar
- 76 . Statistical strategies for avoiding false discoveries in metabolomics and related experiments. Metabolomics 2(4), 171–196 (2006).Crossref, CAS, Google Scholar

