Analysis of Volatile Compounds by Advanced Analytical Techniques and Multivariate Chemometrics

Chemical Reviews

Volumn 117, Issue 9, 2017, Pages 6399-6422

  Lubes, Giuseppe ^a   Goodarzi, Mohammad ^b  

^a UNIVERSIDAD SIMÓN BOLÍVAR   (Venezuela)

^b UNIVERSITY OF TEXAS SOUTHWESTERN MEDICAL CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DECISION MAKING; ODORS;

ANALYTICAL INSTRUMENT; AROMATIC PROFILES; CHEMOMETRICS; HUMAN SENSE; LOW COST TECHNOLOGY; SENSITIVITY PROFILES; VERY HIGH RESOLUTION; VOLATILE COMPOUNDS;

VOLATILE ORGANIC COMPOUNDS;

VOLATILE ORGANIC COMPOUND;

ANALYSIS; CHEMICAL ANALYSIS; CHEMISTRY; HUMAN; INFORMATION SCIENCE; METABOLISM; METABOLOMICS; MULTIVARIATE ANALYSIS; PROCEDURES;

ANALYTIC SAMPLE PREPARATION METHODS; CHEMISTRY TECHNIQUES, ANALYTICAL; HUMANS; INFORMATICS; METABOLOMICS; MULTIVARIATE ANALYSIS; VOLATILE ORGANIC COMPOUNDS;

EID: 85018929660     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/acs.chemrev.6b00698     Document Type: Review

References (191)

1. Goff, S. A.; Klee, H. J. Plant volatile compounds: sensory cues for health and nutritional value? Science 2006, 311, 815-819 10.1126/science.1112614
2. Pichersky, E.; Noel, J. P.; Dudareva, N. Biosynthesis of plant volatiles: nature's diversity and ingenuity Science 2006, 311, 808-811 10.1126/science.1118510
3. Paré, P. W.; Tumlinson, J. H. Plant volatiles as a defense against insect herbivores Plant Physiol. 1999, 121, 325-332 10.1104/pp.121.2.325
4. Law, J. H.; Regnier, F. E. Pheromones Annu. Rev. Biochem. 1971, 40, 533-548 10.1146/annurev.bi.40.070171.002533
5. De Moraes, C. M.; Lewis, W. J.; Pare, P. W.; Alborn, H. T.; Tumlinson, J. H. Herbivore-infested plants selectively attract parasitoids Nature 1998, 393, 570-573 10.1038/31219
6. Vancanneyt, G.; Sanz, C.; Farmaki, T.; Paneque, M.; Ortego, F.; Castanera, P.; Sanchez-Serrano, J. J. Hydroperoxide lyase depletion in transgenic potato plants leads to an increase in aphid performance Proc. Natl. Acad. Sci. U. S. A. 2001, 98, 8139-8144 10.1073/pnas.141079498
7. Arimura, G. I.; Kost, C.; Boland, W. Herbivore-induced, indirect plant defences Biochim. Biophys. Acta, Mol. Cell Biol. Lipids 2005, 1734, 91-111 10.1016/j.bbalip.2005.03.001
8. Reinhard, J.; Srivivasan, M. V.; Zhang, S. Scent-triggered navigation in honeybees Nature 2004, 427, 411 10.1038/427411a
9. Pichersky, E.; Gershenzon, J. The formation and function of plant volatiles: Perfumes for pollinator attraction and defense Curr. Opin. Plant Biol. 2002, 5, 237-243 10.1016/S1369-5266(02)00251-0
10. Dudareva, N.; Negre, F.; Nagegowda, D. A.; Orlova, I. Plant volatiles: recent advances and future perspectives Crit. Rev. Plant Sci. 2006, 25, 417-440 10.1080/07352680600899973
11. Dudareva, N.; Klempien, A.; Muhlemann, J. K.; Kaplan, I. Biosynthesis, function and metabolic engineering of plant volatile organic compounds New Phytol. 2013, 198, 16-32 10.1111/nph.12145
12. Lichtenthaler, H. K.; Rohmer, M.; Schwender, J. Two independent biochemical pathways for isopentenyl diphosphate and isoprenoid biosynthesis in higher plants Physiol. Plant. 1997, 101, 643-652 10.1111/j.1399-3054.1997.tb01049.x
13. Magnard, J. L.; Roccia, A.; Caissard, J. C.; Vergne, P.; Sun, P.; Hecquet, R. et al. Biosynthesis of monoterpene scent compounds in roses Science 2015, 349, 81-83 10.1126/science.aab0696
14. Qualley, A. V.; Dudareva, N. Metabolomics of plant volatiles. In Plant Systems Biology; Humana Press, 2009; p 329.
15. El Hadi, M. A. M.; Zhang, F. J.; Wu, F. F.; Zhou, C. H.; Tao, J. Advances in fruit aroma volatile research Molecules 2013, 18, 8200-8229 10.3390/molecules18078200
16. Tholl, D.; Boland, W.; Hansel, A.; Loreto, F.; Röse, U. S.; Schnitzler, J. P. Practical approaches to plant volatile analysis Plant J. 2006, 45, 540-560 10.1111/j.1365-313X.2005.02612.x
17. Tikunov, Y.; Lommen, A.; de Vos, C. R.; Verhoeven, H. A.; Bino, R. J.; Hall, R. D.; Bovy, A. G. A novel approach for nontargeted data analysis for metabolomics. Large-scale profiling of tomato fruit volatiles Plant Physiol. 2005, 139, 1125-1137 10.1104/pp.105.068130
18. Braga, C. M.; Zielinski, A. A. F.; da Silva, K. M.; de Souza, F. K. F.; Pietrowski, G. D. A. M.; Couto, M.; Granato, D.; Nogueira, A. Classification of juices and fermented beverages made from unripe, ripe and senescent apples based on the aromatic profile using chemometrics Food Chem. 2013, 141, 967-974 10.1016/j.foodchem.2013.04.007
19. Yang, Y.; Ferro, M. D.; Cavaco, I.; Liang, Y. Detection and identification of extra virgin olive oil adulteration by GC-MS combined with chemometrics J. Agric. Food Chem. 2013, 61, 3693-3702 10.1021/jf4000538
20. Cheng, H.; Qin, Z. H.; Guo, X. F.; Hu, X. S.; Wu, J. H. Geographical origin identification of propolis using GC-MS and electronic nose combined with principal component analysis Food Res. Int. 2013, 51, 813-822 10.1016/j.foodres.2013.01.053
21. Alonso, A.; Marsal, S.; Julià, A. Analytical methods in untargeted metabolomics: state of the art in 2015 Front. Bioeng. Biotechnol. 2015, 3, 23 10.3389/fbioe.2015.00023
22. Reuters, T. ISI web of science; http://apps.webofknowledge.com, 2015 (accessed Dec 10, 2016).
23. Fiehn, O.; Kopka, J.; Dörmann, P.; Altmann, T.; Trethewey, R. N.; Willmitzer, L. Metabolite profiling for plant functional genomics Nat. Biotechnol. 2000, 18, 1157-1161 10.1038/81137
24. Roberts, L. D.; Souza, A. L.; Gerszten, R. E.; Clish, C. B. Targeted metabolomics. Current Protocols in Molecular Biology; John Wiley & Sons, Inc.: Hoboken, NJ, 2012.
25. Cevallos-Cevallos, J. M.; Reyes-De-Corcuera, J. I.; Etxeberria, E.; Danyluk, M. D.; Rodrick, G. E. Metabolomic analysis in food science: a review Trends Food Sci. Technol. 2009, 20, 557-566 10.1016/j.tifs.2009.07.002
26. Monton, M. R. N.; Soga, T. Metabolome analysis by capillary electrophoresis-mass spectrometry J. Chromatogr. A 2007, 1168, 237-246 10.1016/j.chroma.2007.02.065
27. Sally-Ann, F.; Rumpel, K. GC-MS-based metabolomics. Biomarker methods in Drug Discovery and Development; Humana Press, 2008; pp 317-340.
28. Niederbacher, B.; Winkler, J. B.; Schnitzler, J. P. Volatile organic compounds as non-invasive markers for plant phenotyping J. Exp. Bot. 2015, 66, 5403-5416 10.1093/jxb/erv219
29. Kant, M. R.; Ament, K.; Sabelis, M. W.; Haring, M. A.; Schuurink, R. C. Differential timing of spider mite-induced direct and indirect defenses in tomato plants Plant Physiol. 2004, 135, 483-495 10.1104/pp.103.038315
30. Van Dam, N. M.; Poppy, G. M. Why plant volatile analysis needs bioinformatics-detecting signal from noise in increasingly complex profiles Plant Biol. 2008, 10, 29-37 10.1055/s-2007-964961
31. Lücker, J.; Bouwmeester, H. J.; Schwab, W.; Blaas, J.; Van Der Plas, L. H.; Verhoeven, H. A. Expression of Clarkia S-linalool synthase in transgenic petunia plants results in the accumulation of S-linalyl-β-d-glucopyranoside Plant J. 2001, 27, 315-324 10.1046/j.1365-313x.2001.01097.x
32. Okazaki, Y.; Saito, K. Recent advances of metabolomics in plant biotechnology Plant Biotechnol. Rep. 2012, 6, 1-15 10.1007/s11816-011-0191-2
33. Metabolomics Market worth $2,100 Million by 2019. http://www.marketsandmarkets.com/ (accessed Dec 10, 2016).
34. Berger, R. G. Flavours and fragrances: chemistry, bioprocessing and sustainability; Springer Science & Business Media, 2007; pp 1-14.
35. Mata, V. G.; Gomes, P. B.; Rodrigues, A. E. Engineering perfumes AIChE J. 2005, 51, 2834-2852 10.1002/aic.10530
36. Flavor & Fragrance Industry Leaders. http://www.leffingwell.com/top-10.htm (accessed Dec 10, 2016).
37. Winter, C. K.; Davis, S. F. Organic foods J. Food Sci. 2006, 71, R117-R124 10.1111/j.1750-3841.2006.00196.x
38. Iijima, Y. Recent advances in the application of metabolomics to studies of biogenic volatile organic compounds (BVOC) produced by plant Metabolites 2014, 4, 699-721 10.3390/metabo4030699
39. Mageroy, M. H.; Tieman, D. M.; Floystad, A.; Taylor, M. G.; Klee, H. J. A Solanum lycopersicum catechol-O-methyltransferase involved in synthesis of the flavor molecule guaiacol Plant J. 2012, 69, 1043-1051 10.1111/j.1365-313X.2011.04854.x
40. Goldenberg, L.; Yaniv, Y.; Doron-Faigenboim, A.; Carmi, N.; Porat, R. Diversity among mandarin varieties and natural sub-groups in aroma volatiles compositions J. Sci. Food Agric. 2016, 96, 57-65 10.1002/jsfa.7191
41. Farneti, B.; Khomenko, I.; Cappellin, L.; Ting, V.; Romano, A.; Biasioli, F.; Costa, F. Comprehensive VOC profiling of an apple germplasm collection by PTR-ToF-MS Metabolomics 2015, 11, 838-850 10.1007/s11306-014-0744-9
42. Socaci, S. A.; Socaciu, C.; Mureşan, C.; Fǎrcaş, A.; Tofanǎ, M.; Vicaş, S.; Pintea, A. Chemometric discrimination of different tomato cultivars based on their volatile fingerprint in relation to lycopene and total phenolics content Phytochem. Anal. 2014, 25, 161-169 10.1002/pca.2483
43. Lin, S. Y.; Roan, S. F.; Lee, C. L.; Chen, I. Z. Volatile organic components of fresh leaves as indicators of indigenous and cultivated citrus species in Taiwan Biosci., Biotechnol., Biochem. 2010, 74, 806-811 10.1271/bbb.90891
44. Dunemann, F.; Ulrich, D.; Boudichevskaia, A.; Grafe, C.; Weber, W. E. QTL mapping of aroma compounds analysed by headspace solid-phase microextraction gas chromatography in the apple progeny 'Discovery'Hebrew letter betPrima' Mol. Breed. 2009, 23, 501-521 10.1007/s11032-008-9252-9
45. Costa, F.; Cappellin, L.; Zini, E.; Patocchi, A.; Kellerhals, M.; Komjanc, M.; Gessler, C.; Biasioli, F. QTL validation and stability for volatile organic compounds (VOCs) in apple Plant Sci. 2013, 211, 1-7 10.1016/j.plantsci.2013.05.018
46. Catchpole, G. S.; Beckmann, M.; Enot, D. P.; Mondhe, M.; Zywicki, B.; Taylor, J. et al. Hierarchical metabolomics demonstrates substantial compositional similarity between genetically modified and conventional potato crops Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 14458-14462 10.1073/pnas.0503955102
47. Moalemiyan, M.; Vikram, A.; Kushalappa, A. C. Detection and discrimination of two fungal diseases of mango (cv. Keitt) fruits based on volatile metabolite profiles using GC/MS Postharvest Biol. Technol. 2007, 45, 117-125 10.1016/j.postharvbio.2006.08.020
48. Vikram, A.; Lui, L. H.; Hossain, A.; Kushalappa, A. C. Metabolic fingerprinting to discriminate diseases of stored carrots Ann. Appl. Biol. 2006, 148, 17-26 10.1111/j.1744-7348.2005.00036.x
49. Ciesa, F.; Dalla Via, J.; Wisthaler, A.; Zanella, A.; Guerra, W.; Mikoviny, T.; Märk, T.; Oberhuber, M. Discrimination of four different postharvest treatments of 'Red Delicious' apples based on their volatile organic compound (VOC) emissions during shelf-life measured by proton transfer reaction mass spectrometry (PTR-MS) Postharvest Biol. Technol. 2013, 86, 329-336 10.1016/j.postharvbio.2013.06.036
50. Cavaliere, B.; De Nino, A.; Hayet, F.; Lazez, A.; Macchione, B.; Moncef, C.; Perri, E.; Sindona, G.; Tagarelli, A. A metabolomic approach to the evaluation of the origin of extra virgin olive oil: a convenient statistical treatment of mass spectrometric analytical data J. Agric. Food Chem. 2007, 55, 1454-1462 10.1021/jf062929u
51. Feudo, G. L.; Macchione, B.; Naccarato, A.; Sindona, G.; Tagarelli, A. The volatile fraction profiling of fresh tomatoes and triple concentrate tomato pastes as parameter for the determination of geographical origin Food Res. Int. 2011, 44, 781-788 10.1016/j.foodres.2011.01.017
52. Donarski, J. A.; Jones, S. A.; Charlton, A. J. Application of cryoprobe H-1 nuclear magnetic resonance spectroscopy and multivariate analysis for the verification of Corsican honey J. Agric. Food Chem. 2008, 56, 5451-5456 10.1021/jf072402x
53. Abaffy, T.; Möller, M. G.; Riemer, D. D.; Milikowski, C.; DeFazio, R. A. Comparative analysis of volatile metabolomics signals from melanoma and benign skin: a pilot study Metabolomics 2013, 9, 998-1008 10.1007/s11306-013-0523-z
54. Robroeks, C. M. et al. Metabolomics of volatile organic compounds in cystic fibrosis patients and controls Pediatr. Res. 2010, 68, 75-80 10.1203/PDR.0b013e3181df4ea0
55. Sethi, S.; Nanda, R.; Chakraborty, T. Clinical application of volatile organic compound analysis for detecting infectious diseases Clin. Microbiol. Rev. 2013, 26, 462-475 10.1128/CMR.00020-13
56. Steingass, C. B.; Jutzi, M.; Müller, J.; Carle, R.; Schmarr, H. G. Ripening-dependent metabolic changes in the volatiles of pineapple (Ananas comosus (L.) Merr.) fruit: II. Multivariate statistical profiling of pineapple aroma compounds based on comprehensive two-dimensional gas chromatography-mass spectrometry Anal. Bioanal. Chem. 2015, 407, 2609-2624 10.1007/s00216-015-8475-y
57. Zeng, M.; Zhang, L.; He, Z.; Qin, F.; Tang, X.; Huang, X.; Qu, H.; Chen, J. Determination of flavor components of rice bran by GC-MS and chemometrics Anal. Methods 2012, 4, 539-545 10.1039/c2ay05671b
58. Asadollahi-Baboli, M. Chemometric resolution techniques combined with GC-MS to enhance determination of the volatile chemical constituents of bay leaves Anal. Methods 2013, 5, 6368-6375 10.1039/c3ay40821c
59. Junior, S. B.; Março, P. H.; Valderrama, P.; Damasceno, F. C.; Aranda, M. S.; Zini, C. A.; Caramao, E. C.; Melo, A. M.; Filho, J.; Godoy, H. T. Analysis of volatile compounds in Capsicum spp. by headspace solid-phase microextraction and GC× GC-TOFMS Anal. Methods 2015, 7, 521-529 10.1039/C4AY01455C
60. Besada, C.; Sanchez, G.; Salvador, A.; Granell, A. Volatile compounds associated to the loss of astringency in persimmon fruit revealed by untargeted GC-MS analysis Metabolomics 2013, 9, 157-172 10.1007/s11306-012-0436-2
61. Ulanowska, A.; Kowalkowski, T.; Hrynkiewicz, K.; Jackowski, M.; Buszewski, B. Determination of volatile organic compounds in human breath for Helicobacter pylori detection by SPME-GC/MS Biomed. Chromatogr. 2011, 25, 391-397 10.1002/bmc.1460
62. Maree, J.; Kamatou, G.; Gibbons, S.; Viljoen, A.; Van Vuuren, S. The application of GC-MS combined with chemometrics for the identification of antimicrobial compounds from selected commercial essential oils Chemom. Intell. Lab. Syst. 2014, 130, 172-181 10.1016/j.chemolab.2013.11.004
63. Zhao, F.; Liu, J.; Wang, X.; Li, P.; Zhang, W.; Zhang, Q. Detection of adulteration of sesame and peanut oils via volatiles by GC× GC-TOF/MS coupled with principal components analysis and cluster analysis Eur. J. Lipid Sci. Technol. 2013, 115, 337-347 10.1002/ejlt.201200133
64. Lv, S. D.; Wu, Y. S.; Song, Y. Z.; Zhou, J. S.; Lian, M.; Wang, C.; Liu, L.; Meng, Q. X. Multivariate analysis based on GC-MS fingerprint and volatile composition for the quality evaluation of Pu-Erh green tea Food Anal. Methods 2015, 8, 321-333 10.1007/s12161-014-9900-0
65. Cirlini, M.; Caligiani, A.; Palla, L.; Palla, G. HS-SPME/GC-MS and chemometrics for the classification of Balsamic Vinegars of Modena of different maturation and ageing Food Chem. 2011, 124, 1678-1683 10.1016/j.foodchem.2010.07.065
66. Farag, M. A.; Gad, H. A.; Heiss, A. G.; Wessjohann, L. A. Metabolomics driven analysis of six Nigella species seeds via UPLC-qTOF-MS and GC-MS coupled to chemometrics Food Chem. 2014, 151, 333-342 10.1016/j.foodchem.2013.11.032
67. Zhang, L.; Wang, X.; Guo, J.; Xia, Q.; Zhao, G.; Zhou, H.; Xie, F. Metabolic profiling of Chinese tobacco leaf of different geographical origins by GC-MS J. Agric. Food Chem. 2013, 61, 2597-2605 10.1021/jf400428t
68. Rudnicka, J.; Kowalkowski, T.; Ligor, T.; Buszewski, B. Determination of volatile organic compounds as biomarkers of lung cancer by SPME-GC-TOF/MS and chemometrics J. Chromatogr. B: Anal. Technol. Biomed. Life Sci. 2011, 879, 3360-3366 10.1016/j.jchromb.2011.09.001
69. Chun, M. H.; Kim, E. K.; Yu, S. M.; Oh, M. S.; Moon, K. Y.; Jung, J. H.; Hong, J. GC/MS combined with chemometrics methods for quality control of Schizonepeta tenuifolia Briq: Determination of essential oils Microchem. J. 2011, 97, 274-281 10.1016/j.microc.2010.09.015
70. Araghipour, N. et al. Geographical origin classification of olive oils by PTR-MS Food Chem. 2008, 108, 374-383 10.1016/j.foodchem.2007.10.056
71. Özdestan, Ö.; van Ruth, S. M.; Alewijn, M.; Koot, A.; Romano, A.; Cappellin, L.; Biasioli, F. Differentiation of specialty coffees by proton transfer reaction-mass spectrometry Food Res. Int. 2013, 53, 433-439 10.1016/j.foodres.2013.05.013
72. Van Ruth, S. M.; Koot, A.; Akkermans, W.; Araghipour, N.; Rozijn, M.; Baltussen, M.; Wisthaler, A.; Märk, T.; Frankhuizen, R. Butter and butter oil classification by PTR-MS Eur. Food Res. Technol. 2008, 227, 307-317 10.1007/s00217-007-0724-7
73. Masi, E.; Taiti, C.; Heimler, D.; Vignolini, P.; Romani, A.; Mancuso, S. PTR-TOF-MS and HPLC analysis in the characterization of saffron (Crocus sativus L.) from Italy and Iran Food Chem. 2016, 192, 75-81 10.1016/j.foodchem.2015.06.090
74. Kuś, P. M.; van Ruth, S. Discrimination of Polish unifloral honeys using overall PTR-MS and HPLC fingerprints combined with chemometrics LWT-Food Sci. Technol. 2015, 62, 69-75 10.1016/j.lwt.2014.12.060
75. Soukoulis, C.; Biasioli, F.; Aprea, E.; Schuhfried, E.; Cappellin, L.; Märk, T. D.; Gasperi, F. PTR-TOF-MS analysis for influence of milk base supplementation on texture and headspace concentration of endogenous volatile compounds in yogurt Food Bioprocess Technol. 2012, 5, 2085-2097 10.1007/s11947-010-0487-1
76. Bartle, K. D.; Myers, P. History of gas chromatography TrAC, Trends Anal. Chem. 2002, 21, 547-557 10.1016/S0165-9936(02)00806-3
77. Cooled injection System. http://www.gerstel.com/en/CIS-PTV-cooling-options.htm (accessed Dec 10, 2016).
78. Bicchi, C.; Cagliero, C. New trends in the analysis of the volatile fraction of matrices of vegetable origin: a short overview. A review Flavour Fragrance J. 2011, 26, 321-325 10.1002/ffj.2059
79. Sangster, T.; Major, H.; Plumb, R.; Wilson, A. J.; Wilson, I. D. A pragmatic and readily implemented quality control strategy for HPLC-MS and GC-MS-based metabonomic analysis Analyst 2006, 131, 1075-1078 10.1039/b604498k
80. Wong, P. S.; Graham Cooks, R. Ion trap mass spectrometry Curr. Sep. 1997, 16, 85-92
81. Marsili, R. Flavor, fragrance, and odor analysis; CRC Press, 2001; pp 107-139.
82. Wong, J. W.; Hayward, D. G.; Zhang, K. Gas chromatography-mass spectrometry techniques for multiresidue pesticide analysis in agricultural commodities. Advanced Techniques in Gas Chromatography-Mass Spectrometry (GC-MS-MS and GC-TOF-MS) for Environmental Chemistry; Newnes, 2013; Vol. 61, pp 3-23.
83. Du, X.; Zeisel, S. H. Spectral deconvolution for gas chromatography mass spectrometry-based metabolomics: current status and future perspectives Comput. Struct. Biotechnol. J. 2013, 4, e201301013 10.5936/csbj.201301013
84. Dunn, W. B.; Ellis, D. I. Metabolomics: current analytical platforms and methodologies TrAC, Trends Anal. Chem. 2005, 24, 285-294 10.1016/j.trac.2004.11.021
85. Stein, S. E. An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data J. Am. Soc. Mass Spectrom. 1999, 10, 770-781 10.1016/S1044-0305(99)00047-1
86. Kovats, V. E. Gas chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone Helv. Chim. Acta 1958, 41, 1915-1932 10.1002/hlca.19580410703
87. Vinaixa, M.; Schymanski, E. L.; Neumann, S.; Navarro, M.; Salek, R. M.; Yanes, O. Mass spectral databases for LC/MS and GC/MS-based metabolomics: state of the field and future prospects TrAC, Trends Anal. Chem. 2016, 78, 23-35 10.1016/j.trac.2015.09.005
88. Halket, J. M.; Waterman, D.; Przyborowska, A. M.; Patel, R. K.; Fraser, P. D.; Bramley, P. M. Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS J. Exp. Bot. 2004, 56, 219-243 10.1093/jxb/eri069
89. Almstetter, M. F.; Oefner, P. J.; Dettmer, K. Comprehensive two-dimensional gas chromatography in metabolomics Anal. Bioanal. Chem. 2012, 402, 1993-2013 10.1007/s00216-011-5630-y
90. Seeley, J. V.; Seeley, S. K. Multidimensional gas chromatography: fundamental advances and new applications Anal. Chem. 2013, 85, 557-578 10.1021/ac303195u
91. Hübschmann, H. J. Handbook of GC-MS: Fundamentals and Applications; John Wiley & Sons, 2015; pp 180-191.
92. Beens, H.; Boelens, R.; Tijssen, R.; Blomberg, J. Simple, non-moving modulation interface for comprehensive two-dimensional gas chromatography J. High Resolut. Chromatogr. 1998, 21, 47 10.1002/(SICI)1521-4168(19980101)21:1<47::AID-JHRC47>3.0.CO;2-5
93. Johanningsmeier, S. D.; McFeeters, R. F. Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGC-TOFMS) J. Food Sci. 2011, 76, C168-C177 10.1111/j.1750-3841.2010.01918.x
94. Perestrelo, R.; Barros, A. S.; Câmara, J. S.; Rocha, S. M. In-depth search focused on furans, lactones, volatile phenols, and acetals as potential age markers of Madeira wines by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry combined with solid phase microextraction J. Agric. Food Chem. 2011, 59, 3186-3204 10.1021/jf104219t
95. Guo, X.; Lidstrom, M. E. Metabolite profiling analysis of Methylobacterium extorquens AM1 by comprehensive twodimensional gas chromatography coupled with time-of-flight mass spectrometry Biotechnol. Bioeng. 2008, 99, 929-940 10.1002/bit.21652
96. Humston, E. M.; Dombek, K. M.; Hoggard, J. C.; Young, E. T.; Synovec, R. E. Time-dependent profiling of metabolites from Snf1 mutant and wild type yeast cells Anal. Chem. 2008, 80, 8002-8011 10.1021/ac800998j
97. Milman, B. L.; Zhurkovich, I. K. Mass spectral libraries: A statistical review of the visible use TrAC, Trends Anal. Chem. 2016, 80, 636-640 10.1016/j.trac.2016.04.024
98. Ausloos, P.; Clifton, C. L.; Lias, S. G.; Mikaya, A. I.; Stein, S. E.; Tchekhovskoi, D. V.; Sparkman, O. D.; Zaikin, V.; Zhu, D. The critical evaluation of a comprehensive mass spectral library J. Am. Soc. Mass Spectrom. 1999, 10, 287-299 10.1016/S1044-0305(98)00159-7
99. Kopka, J. et al. GMD@CSB.DB: The Golm metabolome database Bioinformatics 2005, 21, 1635-1638 10.1093/bioinformatics/bti236
100. McLafferty, F. W.; Sttauffer, D. The Wiley/NBS registry of mass spectral data (No. 543.0873 M35/7 v.), 1989 (accessed Dec 10, 2016).
101. Cappellin, L.; Loreto, F.; Aprea, E.; Romano, A.; del Pulgar, J. S.; Gasperi, F.; Biasioli, F. PTR-MS in Italy: a multipurpose sensor with applications in environmental, agri-food and health science Sensors 2013, 13, 11923-11955 10.3390/s130911923
102. Blake, R. S.; Monks, P. S.; Ellis, A. M. Proton-transfer reaction mass spectrometry Chem. Rev. 2009, 109, 861-896 10.1021/cr800364q
103. del Pulgar, J. S.; Soukoulis, C.; Biasioli, F.; Cappellin, L.; García, C.; Gasperi, F.; Granitto, P.; Märk, T.; Schuhfried, E. Rapid characterization of dry cured ham produced following different PDOs by proton transfer reaction time of flight mass spectrometry (PTR-ToF-MS) Talanta 2011, 85, 386-393 10.1016/j.talanta.2011.03.077
104. Ruiz-Samblás, C.; Tres, A.; Koot, A.; van Ruth, S. M.; González-Casado, A.; Cuadros-Rodríguez, L. Proton transfer reaction-mass spectrometry volatile organic compound fingerprinting for monovarietal extra virgin olive oil identification Food Chem. 2012, 134, 589-596 10.1016/j.foodchem.2012.02.135
105. Prazeller, P.; Palmer, P. T.; Boscaini, E.; Jobson, T.; Alexander, M. Proton transfer reaction ion trap mass spectrometer Rapid Commun. Mass Spectrom. 2003, 17, 1593-1599 10.1002/rcm.1088
106. Mielke, L. H.; Erickson, D. E.; McLuckey, S. A.; Müller, M.; Wisthaler, A.; Hansel, A.; Shepson, P. B. Development of a proton-transfer reaction-linear ion trap mass spectrometer for quantitative determination of volatile organic compounds Anal. Chem. 2008, 80, 8171-8177 10.1021/ac801328d
107. Sulzer, P. et al. A proton transfer reaction-quadrupole interface time-of-flight mass spectrometer (PTR-QiTOF): high speed due to extreme sensitivity Int. J. Mass Spectrom. 2014, 368, 1-5 10.1016/j.ijms.2014.05.004
108. Boscaini, E.; Mikoviny, T.; Wisthaler, A.; von Hartungen, E.; Märk, T. D. Characterization of wine with PTR-MS Int. J. Mass Spectrom. 2004, 239, 215-219 10.1016/j.ijms.2004.07.023
109. Maleknia, S. D.; Bell, T. L.; Adams, M. A. PTR-MS analysis of reference and plant-emitted volatile organic compounds Int. J. Mass Spectrom. 2007, 262, 203-210 10.1016/j.ijms.2006.11.010
110. Cappellin, L.; Biasioli, F.; Fabris, A.; Schuhfried, E.; Soukoulis, C.; Mark, T.; Gasperi, F. Improved mass accuracy in PTR-TOF-MS: Another step towards better compound identification in PTR-MS Int. J. Mass Spectrom. 2010, 290, 60-63 10.1016/j.ijms.2009.11.007
111. IONICON PTR-TOFMS Series. http://www.ionicon.com/products/ptr-ms/ptr-tofms-series (accessed Dec 10, 2016).
112. Biasioli, F.; Gasperi, F.; Aprea, E.; Mott, D.; Boscaini, E.; Mayr, D.; Mark, T. Coupling proton transfer reaction-mass spectrometry with linear discriminant analysis: A case study J. Agric. Food Chem. 2003, 51, 7227-7233 10.1021/jf030248i
113. Granitto, P.; Biasioli, F.; Aprea, E.; Mott, D.; Furlanello, C.; Mark, T.; Gasperi, F. Rapid and non-destructive identification of strawberry cultivars by direct PTR-MS headspace analysis and data mining techniques Sens. Actuators, B 2007, 121, 379-385 10.1016/j.snb.2006.03.047
114. Cappellin, L.; Soukoulis, C.; Aprea, E.; Granitto, P.; Dallabetta, N.; Costa, F.; Biasioli, F. PTR-ToF-MS and data mining methods: a new tool for fruit metabolomics Metabolomics 2012, 8, 761-770 10.1007/s11306-012-0405-9
115. Spitaler, R.; Araghipour, N.; Mikoviny, T.; Wisthaler, A.; Via, J. D.; Märk, T. D. PTR-MS in enology: Advances in analytics and data analysis Int. J. Mass Spectrom. 2007, 266, 1-7 10.1016/j.ijms.2007.05.013
116. Ellis, A. M.; Mayhew, C. A. Proton transfer reaction mass spectrometry: principles and applications; John Wiley & Sons, 2013.
117. Aprea, E.; Gika, H.; Carlin, S.; Theodoridis, G.; Vrhovsek, U.; Mattivi, F. Metabolite profiling on apple volatile content based on solid phase microextraction and gas-chromatography time of flight mass spectrometry J. Chromatogr. A 2011, 1218, 4517-4524 10.1016/j.chroma.2011.05.019
118. Oliveira, A. P.; Silva, L. R.; Andrade, P. B.; Valentão, P.; Silva, B. M.; Pereira, J. A.; de Pinho, P. G. Determination of low molecular weight volatiles in Ficus carica using HS-SPME and GC/FID Food Chem. 2010, 121, 1289-1295 10.1016/j.foodchem.2010.01.054
119. Chin, S. T.; Nazimah, S. A. H.; Quek, S. Y.; Man, Y. B. C.; Rahman, R. A.; Hashim, D. M. (2008). Changes of volatiles' attribute in durian pulp during freeze-and spray-drying process LWT-Food Sci. Technol. 2008, 41, 1899-1905 10.1016/j.lwt.2008.01.014
120. Kanani, H.; Chrysanthopoulos, P. K.; Klapa, M. I. Standardizing GC-MS metabolomics J. Chromatogr. B: Anal. Technol. Biomed. Life Sci. 2008, 871, 191-201 10.1016/j.jchromb.2008.04.049
121. Roessner, U.; Wagner, C.; Kopka, J.; Trethewey, R. N.; Willmitzer, L. Simultaneous analysis of metabolites in potato tuber by gas chromatography-mass spectrometry Plant J. 2000, 23, 131-142 10.1046/j.1365-313x.2000.00774.x
122. Katona, Z. F.; Sass, P.; Molnar-Perl, I. Simultaneous determination of sugars, sugar alcohols, acids and amino acids in apricots by gas chromatography-mass spectrometry J. Chromatogr. A 1999, 847, 91-102 10.1016/S0021-9673(99)00333-7
123. Zgoła-Grześkowiak, A.; Grześkowiak, T. Dispersive liquid-liquid microextraction TrAC, Trends Anal. Chem. 2011, 30, 1382-1399 10.1016/j.trac.2011.04.014
124. Zang, X.-H.; Wu, Q.-H.; Zhang, M. Y.; Xi, G.-H.; Wang, Z. Developments of dispersive liquid-liquid microextraction technique Chin. J. Anal. Chem. 2009, 37, 161-168 10.1016/S1872-2040(08)60082-1
125. Kocúrová, L.; Balogh, I. S.; Šandrejová, J.; Andruch, V. Recent advances in dispersive liquid-liquid microextraction using organic solvents lighter than water. A review Microchem. J. 2012, 102, 11-17 10.1016/j.microc.2011.12.002
126. Solis-Solis, H. M.; Calderon-Santoyo, M.; Gutierrez-Martinez, P.; Schorr-Galindo, S.; Ragazzo-Sanchez, J. A. Discrimination of eight varieties of apricot (Prunus armeniaca) by electronic nose, LLE and SPME using GC-MS and multivariate analysis Sens. Actuators, B 2007, 125, 415-421 10.1016/j.snb.2007.02.035
127. Aliakbarzadeh, G.; Sereshti, H.; Parastar, H. Pattern recognition analysis of chromatographic fingerprints of Crocus sativus L. secondary metabolites towards source identification and quality control Anal. Bioanal. Chem. 2016, 408, 3295-3307 10.1007/s00216-016-9400-8
128. Huie, C. W. A review of modern sample-preparation techniques for the extraction and analysis of medicinal plants Anal. Bioanal. Chem. 2002, 373, 23-30 10.1007/s00216-002-1265-3
129. Kataoka, H.; Lord, H. L.; Pawliszyn, J. Applications of solid-phase microextraction in food analysis J. Chromatogr. A 2000, 880, 35-62 10.1016/S0021-9673(00)00309-5
130. Tikunov, Y.; Lommen, A.; de Vos, C. R.; Verhoeven, H. A.; Bino, R. J.; Hall, R. D.; Bovy, A. G. A novel approach for nontargeted data analysis for metabolomics. Large-scale profiling of tomato fruit volatiles Plant Physiol. 2005, 139, 1125-1137 10.1104/pp.105.068130
131. Petretto, G. L.; Sarais, G.; Maldini, M. T.; Foddai, M.; Tirillini, B.; Rourke, J. P.; Pintore, G. Citrus monstruosa discrimination among several citrus species by multivariate analysis of volatiles: a metabolomic approach J. Food Process. Preserv. 2016, 40, 950-957 10.1111/jfpp.12674
132. Mumm, R. et al. Multi-platform metabolomics analyses of a broad collection of fragrant and non-fragrant rice varieties reveals the high complexity of grain quality characteristics Metabolomics 2016, 12, 1-19 10.1007/s11306-015-0925-1
133. Dixon, E.; Clubb, C.; Pittman, S.; Ammann, L.; Rasheed, Z.; Kazmi, N.; Keshavarzian, A.; Gillevet, P.; Rangwala, H.; Couch, R. D. Solid-phase microextraction and the human fecal VOC metabolome PLoS One 2011, 6, e18471 10.1371/journal.pone.0018471
134. Huang, Y.; Li, Y.; Luo, Z.; Duan, Y. Investigation of biomarkers for discriminating breast cancer cell lines from normal mammary cell lines based on VOCs analysis and metabolomics RSC Adv. 2016, 6, 41816-41824 10.1039/C6RA03238A
135. Mochalski, P.; Unterkofler, K. Quantification of selected volatile organic compounds in human urine by Gas Chromatography Selective Reagent Ionization Time of Flight Mass Spectrometry (GC-SRI-TOF-MS) coupled with head-space solid-phase microextraction (HS-SPME) Analyst 2016, 141, 4796-4803 10.1039/C6AN00825A
136. Kataoka, H. Recent developments and applications of microextraction techniques in drug analysis Anal. Bioanal. Chem. 2010, 396, 339-364 10.1007/s00216-009-3076-2
137. Merkle, S.; Kleeberg, K. K.; Fritsche, J. Recent Developments and Applications of Solid Phase Microextraction (SPME) in Food and Environmental Analysis-A Review Chromatography 2015, 2, 293-381 10.3390/chromatography2030293
138. Malowicki, S. M.; Martin, R.; Qian, M. C. Volatile composition in raspberry cultivars grown in the Pacific Northwest determined by stir bar sorptive extraction- gas chromatography- mass spectrometry J. Agric. Food Chem. 2008, 56, 4128-4133 10.1021/jf073489p
139. Weikl, F.; Ghirardo, A.; Schnitzler, J. P.; Pritsch, K. Sesquiterpene emissions from Alternaria alternata and Fusarium oxysporum: Effects of age, nutrient availability, and co-cultivation Sci. Rep. 2016, 6, 22152 10.1038/srep22152
140. Cheung, W. H. et al. Volatile organic compound (VOC) profiling of citrus tristeza virus infection in sweet orange citrus varietals using thermal desorption gas chromatography time of flight mass spectrometry (TD-GC/TOF-MS) Metabolomics 2015, 11, 1514-1525 10.1007/s11306-015-0807-6
141. Errard, A.; Ulrichs, C.; Kühne, S.; Mewis, I.; Drungowski, M.; Schreiner, M.; Baldermann, S. Single-versus Multiple-Pest Infestation Affects Differently the Biochemistry of Tomato (Solanum lycopersicum 'Ailsa Craig') J. Agric. Food Chem. 2015, 63, 10103-10111 10.1021/acs.jafc.5b03884
142. Stalikas, C. D.; Fiamegos, Y. C. Microextraction combined with derivatization TrAC, Trends Anal. Chem. 2008, 27, 533-542 10.1016/j.trac.2008.04.005
143. Birkemeyer, C.; Kolasa, A.; Kopka, J. Comprehensive chemical derivatization for gas chromatography-mass spectrometry-based multi-targeted profiling of the major phytohormones J. Chromatogr. A 2003, 993, 89-102 10.1016/S0021-9673(03)00356-X
144. Fiehn, O.; Kopka, J.; Trethewey, R. N.; Willmitzer, L. Identification of uncommon plant metabolites based on calculation of elemental compositions using gas chromatography and quadrupole mass spectrometry Anal. Chem. 2000, 72, 3573-3580 10.1021/ac991142i
145. Costas-Rodriguez, M.; Pena-Pereira, F. Method Development with Miniaturized Sample Preparation Techniques. In Miniaturization in Sample Preparation; Walter de Gruyter GmbH & Co. KG, 2014; pp 276-307.
146. Tietz, M.; Buettner, A.; Conde-Petit, B. Interaction between starch and aroma compounds as measured by proton transfer reaction mass spectrometry (PTR-MS) Food Chem. 2008, 108, 1192-1199 10.1016/j.foodchem.2007.08.012
147. Aprea, E.; Biasioli, F.; Carlin, S.; Endrizzi, I.; Gasperi, F. Investigation of Volatile Compounds in Two Raspberry Cultivars by Two Headspace Techniques: Solid-Phase Microextraction/Gas Chromatography- Mass Spectrometry (SPME/GC- MS) and Proton-Transfer Reaction- Mass Spectrometry (PTR- MS) J. Agric. Food Chem. 2009, 57, 4011-4018 10.1021/jf803998c
148. Gemperline, P. Practical Guide to Chemometrics, 2 nd ed.; CRC/Taylor &Francis: Boca Raton, 2006.
149. Gad, H. A.; El Ahmady, S. H.; Abou Shoer, M. I.; Al Azizi, M. M. Application of chemometrics in authentication of herbal medicines: a review Phytochem. Anal. 2013, 24, 1-24 10.1002/pca.2378
150. Pierce, K. M.; Kehimkar, B.; Marney, L. C.; Hoggard, J. C.; Synovec, R. E. Review of chemometric analysis techniques for comprehensive two dimensional separations data J. Chromatogr. A 2012, 1255, 3-11 10.1016/j.chroma.2012.05.050
151. Wang, Z.; Zhang, M.; Harrington, P. D. B. Comparison of three algorithms for the baseline correction of hyphenated data objects Anal. Chem. 2014, 86, 9050-9057 10.1021/ac501658k
152. Schulze, G.; Jirasek, A.; Yu, M. M. L.; Lim, A.; Turner, R. F.; Blades, M. W. Investigation of selected baseline removal techniques as candidates for automated implementation Appl. Spectrosc. 2005, 59, 545-574 10.1366/0003702053945985
153. Komsta, Ł. Comparison of several methods of chromatographic baseline removal with a new approach based on quantile regression Chromatographia 2011, 73, 721-731 10.1007/s10337-011-1962-1
154. Zhang, Z. M.; Chen, S.; Liang, Y. Z. Baseline correction using adaptive iteratively reweighted penalized least squares Analyst 2010, 135, 1138-1146 10.1039/b922045c
155. Horlick, G. Digital data handling of spectra utilizing Fourier transformations Anal. Chem. 1972, 44, 943-947 10.1021/ac60314a014
156. Savitzky, A.; Golay, M. J. Smoothing and differentiation of data by simplified least squares procedures Anal. Chem. 1964, 36, 1627-1639 10.1021/ac60214a047
157. Mittermayr, C. R.; Nikolov, S. G.; Hutter, H.; Grasserbauer, M. Wavelet denoising of Gaussian peaks: a comparative study Chemom. Intell. Lab. Syst. 1996, 34, 187-202 10.1016/0169-7439(96)00026-3
158. Green, P. J.; Silverman, B. W. Nonparametric regression and generalized linear models: a roughness penalty approach; CRC Press, 1993.
159. Li, X. N.; Liang, Y. Z.; Chau, F. T. Smoothing methods applied to dealing with heteroscedastic noise in GC/MS Chemom. Intell. Lab. Syst. 2002, 63, 139-153 10.1016/S0169-7439(02)00040-0
160. Kallio, M.; Kivilompolo, M.; Varjo, S.; Jussila, M.; Hyötyläinen, T. Data analysis programs for comprehensive two-dimensional chromatography J. Chromatogr. A 2009, 1216, 2923-2927 10.1016/j.chroma.2008.11.037
161. Robards, K.; Robards, K.; Haddad, P. R.; Jackson, P. E. Principles and practice of modern chromatographic methods; Academic Press, 1994.
162. Berrueta, L. A.; Alonso-Salces, R. M.; Héberger, K. Supervised pattern recognition in food analysis J. Chromatogr. A 2007, 1158, 196-214 10.1016/j.chroma.2007.05.024
163. Li, X.; Xu, Z.; Lu, X.; Yang, X.; Yin, P.; Kong, H.; Yu, Y.; Xu, G. Comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry for metabonomics: Biomarker discovery for diabetes mellitus Anal. Chim. Acta 2009, 633, 257-262 10.1016/j.aca.2008.11.058
164. Tomasi, G.; Van Den Berg, F.; Andersson, C. Correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data J. Chemom. 2004, 18, 231-241 10.1002/cem.859
165. Wang, C. P.; Isenhour, T. L. Time-warping algorithm applied to chromatographic peak matching gas chromatography/Fourier transform infrared/mass spectrometry Anal. Chem. 1987, 59, 649-654 10.1021/ac00131a023
166. Eilers, P. H. Parametric time warping Anal. Chem. 2004, 76, 404-411 10.1021/ac034800e
167. Nielsen, N. P. V.; Carstensen, J. M.; Smedsgaard, J. Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimized warping J. Chromatogr. A 1998, 805, 17-35 10.1016/S0021-9673(98)00021-1
168. Kassidas, A.; Taylor, P. A.; MacGregor, J. F. Off-line diagnosis of deterministic faults in continuous dynamic multivariable processes using speech recognition methods J. Process Control 1998, 8, 381-393 10.1016/S0959-1524(98)00025-0
169. Forshed, J.; Andersson, F. O.; Jacobsson, S. P. NMR and Bayesian regularized neural network regression for impurity determination of 4-aminophenol J. Pharm. Biomed. Anal. 2002, 29, 495-505 10.1016/S0731-7085(02)00086-9
170. Wong, J. W.; Durante, C.; Cartwright, H. M. Application of fast Fourier transform cross-correlation for the alignment of large chromatographic and spectral datasets Anal. Chem. 2005, 77, 5655-5661 10.1021/ac050619p
171. Tomasi, G.; Savorani, F.; Engelsen, S. B. icoshift: An effective tool for the alignment of chromatographic data J. Chromatogr. A 2011, 1218, 7832-7840 10.1016/j.chroma.2011.08.086
172. Pierce, K. M.; Hope, J. L.; Johnson, K. J.; Wright, B. W.; Synovec, R. E. Classification of gasoline data obtained by gas chromatography using a piecewise alignment algorithm combined with feature selection and principal component analysis J. Chromatogr. A 2005, 1096, 101-110 10.1016/j.chroma.2005.04.078
173. Torgrip, R. J.; Åberg, M.; Karlberg, B.; Jacobsson, S. P. Peak alignment using reduced set mapping J. Chemom. 2003, 17, 573-582 10.1002/cem.824
174. Lee, S. Y. Analysis of covariance and correlation structures Comput. Stat. Data Anal. 1985, 2, 279-295 10.1016/0167-9473(85)90002-7
175. Yao, W.; Yin, X.; Hu, Y. A new algorithm of piecewise automated beam search for peak alignment of chromatographic fingerprints J. Chromatogr. A 2007, 1160, 254-262 10.1016/j.chroma.2007.05.061
176. Van Nederkassel, A. M.; Daszykowski, M.; Eilers, P. H. C.; Vander Heyden, Y. A comparison of three algorithms for chromatograms alignment J. Chromatogr. A 2006, 1118, 199-210 10.1016/j.chroma.2006.03.114
177. Dellicour, S.; Lecocq, T. GCAligner 1.0: An alignment program to compute a multiple sample comparison data matrix from large eco-chemical datasets obtained by GC J. Sep. Sci. 2013, 36, 3206-3209 10.1002/jssc.201300388
178. Hoffmann, N.; Keck, M.; Neuweger, H.; Wilhelm, M.; Högy, P.; Niehaus, K.; Stoye, J. Combining peak-and chromatogram-based retention time alignment algorithms for multiple chromatography-mass spectrometry datasets BMC Bioinf. 2012, 13, 214 10.1186/1471-2105-13-214
179. Clifford, D.; Stone, G.; Montoliu, I.; Rezzi, S.; Martin, F. P.; Guy, P.; Kochhar, S. Alignment using variable penalty dynamic time warping Anal. Chem. 2009, 81, 1000-1007 10.1021/ac802041e
180. Krebs, M. D.; Tingley, R. D.; Zeskind, J. E.; Holmboe, M. E.; Kang, J. M.; Davis, C. E. Alignment of gas chromatography-mass spectrometry data by landmark selection from complex chemical mixtures Chemom. Intell. Lab. Syst. 2006, 81, 74-81 10.1016/j.chemolab.2005.10.001
181. Wang, B.; Fang, A.; Heim, J.; Bogdanov, B.; Pugh, S.; Libardoni, M.; Zhang, X. DISCO: distance and spectrum correlation optimization alignment for two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics Anal. Chem. 2010, 82, 5069-5081 10.1021/ac100064b
182. Robinson, M. D.; De Souza, D. P.; Keen, W. W.; Saunders, E. C.; McConville, M. J.; Speed, T. P.; Likić, V. A. A dynamic programming approach for the alignment of signal peaks in multiple gas chromatography-mass spectrometry experiments BMC Bioinf. 2007, 8, 419 10.1186/1471-2105-8-419
183. Shen, H.; Grung, B.; Kvalheim, O. M.; Eide, I. Automated curve resolution applied to data from multi-detection instruments Anal. Chim. Acta 2001, 446, 311-326 10.1016/S0003-2670(01)01268-5
184. Parastar, H.; Akvan, N. Multivariate curve resolution based chromatographic peak alignment combined with parallel factor analysis to exploit second-order advantage in complex chromatographic measurements Anal. Chim. Acta 2014, 816, 18-27 10.1016/j.aca.2014.01.051
185. Massart, D. L.; Vandeginste, B. G.; Buydens, L. M. C.; Lewi, P. J.; Smeyers-Verbeke, J. Handbook of chemometrics and qualimetrics: Part A; Elsevier Science Inc., 1997.
186. Lavine, B. K. Pattern Recognition Crit. Rev. Anal. Chem. 2006, 36, 153 10.1080/10408340600969411
187. Møller, S. F.; von Frese, J.; Bro, R. Robust methods for multivariate data analysis J. Chemom. 2005, 19 (10) 549-563 10.1002/cem.962
188. Brereton, R. G. Chemometrics: data analysis for the laboratory and chemical plant; John Wiley & Sons, 2003.
189. Tistaert, C.; Thierry, L.; Szandrach, A.; Dejaegher, B.; Fan, G.; Frédérich, M.; Vander Heyden, Y. Quality control of Citri reticulatae pericarpium: Exploratory analysis and discrimination Anal. Chim. Acta 2011, 705, 111-122 10.1016/j.aca.2011.04.024
190. Marini, F.; Bucci, R.; Magrì, A. L.; Magrì, A. D. Artificial neural networks in chemometrics: History, examples and perspectives Microchem. J. 2008, 88, 178-185 10.1016/j.microc.2007.11.008
191. Miller, J. N.; Miller, J. C. Statistics and chemometrics for analytical chemistry; Pearson Education, 2005.