Optimal design of experiments applied to headspace solid phase microextraction for the quantification of vicinal diketones in beer through gas chromatography-mass spectrometric detection

Analytica Chimica Acta

Volumn 887, Issue , 2015, Pages 101-110

  Leça, João M ^a,b   Pereira, Ana C ^a,c   Vieira, Ana C ^a   Reis, Marco S ^c   Marques, José C ^a  

^a UNIVERSITY OF MADEIRA   (Portugal)

^b UNIVERSITY OF AVEIRO   (Portugal)

^c UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

Headspace solid phase microextraction; Optimal design of experiments; Optimization; Vicinal diketones

Indexed keywords

BEER; DESIGN OF EXPERIMENTS; DRUG PRODUCTS; FLAVOR COMPOUNDS; GAS CHROMATOGRAPHY; KETONES; MASS SPECTROMETRY; OPTIMAL SYSTEMS; OPTIMIZATION;

ANALYTE CONCENTRATION; ANALYTICAL METHODOLOGY; DIKETONES; EXTRACTION CONDITIONS; HEAD-SPACE SOLID-PHASE MICROEXTRACTION; INDEPENDENT ANALYSIS; MASS SPECTROMETRIC DETECTION; QUANTITATIVE MONITORING;

EXTRACTION;

2,3 BUTANEDIONE; 2,3 PENTANEDIONE; ACETYLACETONE; DIKETONE; UNCLASSIFIED DRUG; 2,3-PENTANEDIONE; ALKANONE;

ANALYTIC METHOD; ARTICLE; BEER; CONCENTRATION (PARAMETERS); HEADSPACE SOLID PHASE MICROEXTRACTION; MASS FRAGMENTOGRAPHY; MEASUREMENT PRECISION; MEASUREMENT REPEATABILITY; METHODOLOGY; OPTIMAL DESIGN OF EXPERIMENT; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE ANALYSIS; REPRODUCIBILITY; SENSITIVITY ANALYSIS; SOLID PHASE MICROEXTRACTION; ANALYSIS; DEVICES; EQUIPMENT DESIGN; EVALUATION STUDY; LIMIT OF DETECTION; PROCEDURES;

BEER; DIACETYL; EQUIPMENT DESIGN; GAS CHROMATOGRAPHY-MASS SPECTROMETRY; LIMIT OF DETECTION; PENTANONES; REPRODUCIBILITY OF RESULTS; SOLID PHASE MICROEXTRACTION;

EID: 84940787675     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2015.06.044     Document Type: Article

References (57)

1. Leardi R. Experimental design in chemistry: a tutorial. Anal. Chim. Acta 2009, 652:161-172.
2. Hibbert D.B. Experimental design in chromatography: a tutorial review. J. Chromatogr. B 2012, 910:2-13.
3. Callao M.P. Multivariate experimental design in environmental analysis. Trend Anal. Chem. 2014, 62:86-92.
4. Box G.E.P., Hunter J.S., Hunter W.G. Statistics for Experimenters: Design, Innovation, and Discovery 2005, Wiley, Hoboken, NJ (USA). second ed.
5. Montegomery D.C. Design and Analysis of Experiments 1997, Wiley, New York. fourth ed.
6. Tian J. Determination of several flavours in beer with headspace sampling-gas chromatography. Food Chem. 2010, 123:1318-1321.
7. Charry-Parra G., DeJesus-Echevarria M., Perez F.J. Beer volatile analysis: optimization of HS/SPME coupled to GC/MS/FID. J. Food Sci. 2011, 76:C205-C211.
8. Silva G.C.d., Silva A.A.S.d., Silva L.S.N.d., Godoy R.L.d.O., Nogueira L.C., Quitério S.L., Raices R.S.L. Method development by GC-ECD and HS-SPME-GC-MS for beer volatile analysis. Food Chem. 2015, 167:71-77.
9. Welke J.E., Zanus M., Lazzarotto M., Zini C.A. Quantitative analysis of headspace volatile compounds using comprehensive two-dimensional gas chromatography and their contribution to the aroma of Chardonnay wine. Food Res. Int. 2014, 59:85-99.
10. Gonçalves J.L., Figueira J.A., Rodrigues F.P., Ornelas L.P., Branco R.N., Silva C.L., Câmara J.S. A powerful methodological approach combining headspace solid phase microextraction, mass spectrometry and multivariate analysis for profiling the volatile metabolomic pattern of beer starting raw materials. Food Chem. 2014, 160:266-280.
11. Leça J.M., Pereira V., Pereira A.C., Marques J.C. Rapid and sensitive methodology for determination of ethyl carbamate in fortified wines using microextraction by packed sorbent and gas chromatography with mass spectrometric detection. Anal. Chim. Acta 2014, 811:29-35.
12. Bianchin J.N., Nardini G., Merib J., Dias A.N., Martendal E., Carasek E. Screening of volatile compounds in honey using a new sampling strategy combining multiple extraction temperatures in a single assay by HS-SPME-GC-MS. Food Chem. 2014, 145:1061-1065.
13. Fratini G., Lois S., Pazos M., Parisi G., Medina I. Volatile profile of Atlantic shellfish species by HS-SPME GC/MS. Food Res. Int. 2012, 48:856-865.
14. Bianchin J.N., Nardini G., Merib J., Dias A.N., Martendal E., Carasek E. Determination of steroids, caffeine and methylparaben in water using solid phase microextraction-comprehensive two dimensional gas chromatography-time of flight mass spectrometry. Food Chem. 2014, 145:1061-1065.
15. Hanrahan G., Lu K. Application of factorial and response surface methodology in modern experimental design and optimization. Crit. Rev. Anal. Chem. 2006, 36:141-151.
16. Bezerra M.A., Santelli R.E., Oliveira E.P., Villar L.S., Escaleira L.A. Response surface methodology (RSM) as a tool for optimization in analytical chemistry. Talanta 2008, 76:965-977.
17. Lundstedt T., Seifert E., Abramo L., Thelin B., Nystrom., Pettersen J., Bergman R. Experimental design and optimization. Chemom. Intell. Lab. Syst. 1998, 42:3-40.
18. Moreira N., Meireles S., Brandão T., Pinho P.G.d. Optimization of the HS-SPME-GC-IT/MS method using a central composite design for volatile carbonyl compounds determination in beers. Talanta 2013, 117:523-531.
19. Ferreira S.L.C., Bruns R.E., Ferreira H.S., Matos G.D., David J.M., Brandão G.C., Silva E.G.P.d., Portugal L.A., Reis P.S.d., Souza A.S., Santos W.N.L.d. Box-Behnken design: an alternative for the optimization of analytical methods. Anal. Chim. Acta 2007, 597:179-186.
20. Ballus C.A., Meinhart A.D., de Souza Campos F.A., Bruns R.E., Godoy H.T. Doehlert design-desirability function multi-criteria optimal separation of 17 phenolic compounds from extra-virgin olive oil by capillary zone electrophoresis. Food Chem. 2014, 146:558-568.
21. Ferreira S.L.C., Bruns R.E., Silva E.G.P.d., Santos W.N.L.d., Quintella C.M., David J.M., Andrade J.B.d., Breitkreitz M.C., Jardim I.C.S.F., Neto B.B. Statistical designs and response surface techniques for the optimization of chromatographic systems. J. Chromatogr. A 2007, 1158:2-14.
22. Candioti L.V., Zan M.M.D., Cámara M.S., Goicoechea H.C. Experimental design and multiple response optimization. Using the desirability function in analytical methods development. Talanta 2014, 124:123-138.
23. Pérez-Palacios T., Petisca C., Melo A., Ferreira I.M. Quantification of furanic compounds in coated deep-fried products simulating normal preparation and consumption: optimisation of HS-SPME analytical conditions by response surface methodology. Food Chem. 2012, 135:1337-1343.
24. Ye C.-W., Gao J., Yang C., Liu X.-J., Li X.-J. Development and application of an SPME/GC method for the determination of trace phthalates in beer using a calix[6]arene fiber. Anal. Chim. Acta 2009, 641:64-74.
25. Ma Q.L., Hamid N., Bekhit A.E.D., Robertson J., Law T.F. Optimization of headspace solid phase microextraction (HS-SPME) for gas chromatography mass spectrometry (GC-MS) analysis of aroma compounds in cooked beef using response surface methodology. Microchem. J. 2013, 111:16-24.
26. Atkinson A.C., Donev A.N. Optimum Experimental Designs 1992, Oxford University Press, Oxford.
27. Munson-McGee S.H. D- and G-optimal experimental designs for the partition coefficient in freeze concentration. J. Food Eng. 2014, 121:80-86.
28. Hoogerbrugge R., Stolker A.M., Barendregt A., Hogendoorn E. A systematic approach for optimisation of supercritical-fluid extraction of polycyclic aromatic hydrocarbons from earthworms. Anal. Bioanal. Chem. 2003, 377:715-722.
29. García I., Sarabia L., Cruz Ortiz M., Aldama J.M. Usefulness of D-optimal designs and multicriteria optimization in laborious analytical procedures: application to the extraction of quinolones from eggs. J. Chromatogr. A 2005, 1085:190-198.
30. Shibamoto T. Diacetyl: occurrence, analysis, and toxicity. J. Agric. Food Chem. 2014, 62:4048-4053.
31. Krogerus K., Gibson B. Influence of valine and other amino acids on total diacetyl and 2,3-pentanedione levels during fermentation of brewer's wort. Appl. Microbiol. Biot. 2013, 97:6919-6930.
32. Vanderhaegen B., Neven H., Verachtert H., Derdelinckx G. The chemistry of beer aging - a critical review. Food Chem. 2006, 95:357-381.
33. Inoue T. A review of diacetyl control technology. Proc. Conv. Inst. Brew. 1992, 2:76-79.
34. Bamforth C.W., Kanauchi M. Enzymology of vicinal diketone reduction in Brewer's yeast. J. Inst. Brew. 2004, 110:83-93.
35. Brányik T., Vicente A.A., Dostálek P., Teixeira J.A. A review of flavour formation in continuous beer fermentations. J. Inst. Brew. 2008, 114:3-13.
36. De Stefano A., Montanari L. Minor components of beer: a review. Alcologia 1996, 8:43-45.
37. Krogerus K., Gibson B.R. 125th anniversary review: diacetyl and its control during brewery fermentation. J. Inst. Brew. 2013, 119:86-97.
38. Li P., Zhu Y., He S., Fan J., Hu Q., Cao Y. Development and validation of a high-performance liquid chromatography method for the determination of diacetyl in beer using 4-nitro-o-phenylenediamine as the derivatization reagent. J. Agric. Food Chem. 2012, 60:3013-3019.
39. Yamaguchi M., Ishida J., Xuan Z.X., Nakamura A., Yoshitake T. Determination of glyoxal, methylglyoxal, diacethyl, and 2, 3-pentanedione in fermented foods by high-performance liquid chromatography with fluorescence detection. J. Liq. Chromatogr. 1994, 17:203-211.
40. Harrison G.A.F., Byrne W.J., Collins E. The determination of diacetyl and 2,3-pentanedione in beer head speace by gas chromatography. J. Inst. Brew. 1965, 71:336-341.
41. Landaud S., Lieben P., Picque D. Quantitative analysis of diacetyl, pentanedione and their precursors during beer fermentation by an accurate GC/MS method. J. Inst. Brew. 1998, 104:93-99.
42. Pejin J.D., Grujić O.S., Marjanović N.J., Vujić D.N., Kocić-Tanackov S.D. Application of GC/MS method using SPE columns for quantitative determination of diacetyl and 2,3-pentanedione during beer fermentation. J. Am. Soc. Brew. Chem. 2006, 64:52-60.
43. Pejin J.D., Grujić O.S., Marjanović N.J., Vujić D.N., Kocić-Tanackov S.D. Determination of diacetyl and 2,3-pentanedione in beer by gc/ms using solid-phase extraction columns. APTEFF 2002, 33:45-54.
44. Povolo M., Contarini G. Comparison of solid-phase microextraction and purge-and-trap methods for the analysis of the volatile fraction of butter. J. Chromatogr. A 2003, 985:117-125.
45. Condurso C., Verzera A., Romeo V., Ziino M., Conte F. Solid-phase microextraction and gas chromatography mass spectrometry analysis of dairy product volatiles for the determination of shelf-life. Int. Dairy J. 2008, 18:819-825.
46. Rivas-Cañedo A., Juez-Ojeda C., Nuñez M., Fernández-García E. Volatile compounds in ground beef subjected to high pressure processing: a comparison of dynamic headspace and solid-phase microextraction. Food Chem. 2011, 124:1201-1207.
47. Bueno M., Zapata J., Ferreira V. Simultaneous determination of free and bonded forms of odor-active carbonyls in wine using a headspace solid phase microextraction strategy. J. Chromatogr. A 2014, 1369:33-42.
48. Kataoka H., Lord H.L., Pawliszyn J. Applications of solid-phase microextraction in food analysis. J. Chromatogr. A 2000, 880:35-62.
49. Johnson R.T., Montgomery D.C., Jones B.A. An expository paper on optimal design. Qual. Eng. 2011, 23:287-301.
50. Meyer R.K., Nachtsheim C.J. The coordinate exchange algorithm for constructing exact optimal designs. Technometrics 1995, 37:60-69.
51. Danzar K., Currie L.A. Guidelines for calibration in analytical chemistry. Pure Appl. Chem. 1998, 70:993-1014.
52. Matuszewski B.K., Constanzer M.L., Chavez-Eng C.M. Strategies for the assessment of matrix effect in quantitative bioanalytical methods based on HPLC-MS/MS. Anal. Chem. 2003, 75:3019-3030.
53. Taverniers I., De Loose M., Van Bockstaele E. Trends in quality in the analytical laboratory. II. Analytical method validation and quality assurance. Trend Anal. Chem. 2004, 23:535-552.
54. Ballesteros O., Zafra A., Navalón A., Vílchez J.L. Sensitive gas chromatographic-mass spectrometric method for the determination of phthalate esters, alkylphenols, bisphenol A and their chlorinated derivatives in wastewater samples. J. Chromatogr. A 2006, 1121:154-162.
55. Araujo P. Key aspects of analytical method validation and linearity evaluation. J. Chromatogr. A 2009, 877:2224-2234.
56. Villar M., Callejón M., Jiménez J.C., Alonso E., Guiraúm A. New rapid methods for determination of total LAS in sewage sludge by high performance liquid chromatography (HPLC) and capillary electrophoresis (CE). Anal. Chim. Acta 2009, 634:267-271.
57. Cantarero S., Zafra-Gómez A., Ballesteros O., Navalón A., Vílchez J.L., Verge C., De Ferrer J.A. Matrix effect study in the determination of linear alkylbenzene sulfonates in sewage sludge samples. Environ. Toxicol. Chem. 2011, 30:813-818.