Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification - a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices.

In the present work, we have evaluated for first time the feasibility of APCI-MS volatile compound fingerprinting in conjunction with chemometrics (PLS-DA) as a new strategy for rapid and non-destructive food classification. For this purpose 202 clarified monovarietal juices extracted from apples differing in their botanical and geographical origin were used for evaluation of the performance of APCI-MS as a classification tool. For an independent test set PLS-DA analyses of pre-treated spectral data gave 100% and 94.2% correct classification rate for the classification by cultivar and geographical origin, respectively. Moreover, PLS-DA analysis of APCI-MS in conjunction with GC-MS data revealed that masses within the spectral ACPI-MS data set were related with parent ions or fragments of alkyesters, carbonyl compounds (hexanal, trans-2-hexenal) and alcohols (1-hexanol, 1-butanol, cis-3-hexenol) and had significant discriminating power both in terms of cultivar and geographical origin.

[1]  P. Dimick,et al.  Review of apple flavor--state of the art. , 1983, Critical reviews in food science and nutrition.

[2]  Z. A. Shojaei,et al.  Estimation of the oil water partition coefficient, experimental and theoretical approaches related to volatile behaviour in milk , 2007 .

[3]  R. Linforth,et al.  Aroma delivery from spray dried coffee containing pressurised internalised gas , 2012 .

[4]  J. Dixon.  Enhancement of aroma and flavour volatiles in apple juice : a thesis presented in partial fulfilment of the requirements for the degree of Doctor of Philosophy in Plant Physiology at Massey University , 1999 .

[5]  Yahong Yuan,et al.  Feature selection and recognition from nonspecific volatile profiles for discrimination of apple juices according to variety and geographical origin. , 2012, Journal of food science.

[6]  R. Linforth,et al.  Rapid analysis of formic acid, acetic acid, and furfural in pretreated wheat straw hydrolysates and ethanol in a bioethanol fermentation using atmospheric pressure chemical ionisation mass spectrometry , 2011, Biotechnology for biofuels.

[7]  Franco Biasioli,et al.  PTR-ToF-MS, A Novel, Rapid, High Sensitivity and Non-Invasive Tool to Monitor Volatile Compound Release During Fruit Post-Harvest Storage: The Case Study of Apple Ripening , 2013, Food and Bioprocess Technology.

[8]  C. Furlanello,et al.  Rapid and non-destructive identification of strawberry cultivars by direct PTR-MS headspace analysis and data mining techniques , 2007 .

[9]  P. R. Kulkarni,et al.  Handbook of indices of food quality and authenticity , 1997 .

[10]  D. Mottram,et al.  Flavour profiles of three novel acidic varieties of muskmelon (Cucumis melo L.). , 2013, Food chemistry.

[11]  G. Echeverría,et al.  Volatile compounds, quality parameters and consumer acceptance of 'Pink Lady ® ' apples stored in different conditions , 2007 .

[12]  Gerard Downey,et al.  Detection of Apple Juice Adulteration Using Near-Infrared Transflectance Spectroscopy , 2005, Applied spectroscopy.

[13]  E. E. Finney,et al.  VOLATILE COMPOSITION OF MCINTOSH APPLE JUICE AS A FUNCTION OF MATURITY AND RIPENESS INDICES , 1977 .

[14]  Paul Brereton,et al.  Food authenticity assessment: Ensuring compliance with food legislation and traceability requirements , 2009 .

[15]  Márcia M. C. Ferreira,et al.  Monitoring the authenticity of Brazilian UHT milk: a chemometric approach. , 2011 .

[16]  Franco Biasioli,et al.  Typicality and geographical origin markers of protected origin cheese from The Netherlands revealed by PTR-MS. , 2011, Journal of agricultural and food chemistry.

[17]  R. Linforth,et al.  Impact of protein, lipid and carbohydrate on the headspace delivery of volatile compounds from hydrating powders , 2012, European Food Research and Technology.

[18]  M. Himmel,et al.  In planta expression of A. cellulolyticus Cel5A endocellulase reduces cell wall recalcitrance in tobacco and maize , 2011, Biotechnology for biofuels.

[19]  Andrew M. Taylor,et al.  Simultaneous instrumental and sensory analysis of volatile release from gelatine and pectin/gelatine gels , 1999 .

[20]  Andrew M. Taylor,et al.  Aroma encapsulation and aroma delivery by oil body suspensions derived from sunflower seeds (Helianthus annus) , 2011 .

[21]  F. Biasioli,et al.  PTR-MS monitoring of VOCs and BVOCs in food science and technology , 2011 .

[22]  R. Linforth,et al.  Headspace delivery of limonene from the serum and non-serum fractions of orange juice in-vitro and in-vivo , 2013 .

[23]  F. Biasioli,et al.  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). , 2009, Journal of agricultural and food chemistry.

[24]  G. Echeverría,et al.  Volatile production, quality and aroma-related enzyme activities during maturation of ‘Fuji’ apples , 2004 .

[25]  R. C. Wiley,et al.  Changes in Apple Juice Flavor Compounds During Processing , 2006 .

[26]  R. Puscas,et al.  Stable isotopes determination in some Romanian fruit juices , 2011, Isotopes in environmental and health studies.

[27]  F. Biasioli,et al.  In vitro and in vivo flavor release from intact and fresh-cut apple in relation with genetic, textural, and physicochemical parameters. , 2012, Journal of food science.

[28]  Andrew M. Taylor,et al.  Atmospheric pressure chemical ionisation mass spectrometry for in vivo analysis of volatile flavour release , 2000 .

[29]  Ian D Fisk,et al.  Discrimination of roast and ground coffee aroma , 2012, Flavour.

[30]  S. Sivakesava,et al.  Detection of Adulteration in Apple Juice Using Mid Infrared Spectroscopy , 2001 .

[31]  Franco Biasioli,et al.  PTR-ToF-MS and data mining methods: a new tool for fruit metabolomics , 2012, Metabolomics.

[32]  D. FiskRobert.  Impact of flavour solvent on biscuit micro-structure as measured by X-ray micro-Computed Tomography and the distribution of vanillin and HMF (HPLC) , 2012 .

[33]  F. Biasioli,et al.  PTR-MS study of esters in water and water/ethanol solutions: Fragmentation patterns and partition coefficients , 2007 .

[34]  K. Hayakawa,et al.  Determination of adulteration in apple juice by HPLC with novel optical rotation detector. , 2008, Journal of agricultural and food chemistry.

[35]  Gerard Downey,et al.  Detection of sugar adulterants in apple juice using fourier transform infrared spectroscopy and chemometrics. , 2005, Journal of agricultural and food chemistry.

[36]  Abhaya M Dandekar,et al.  Relationship of ethylene biosynthesis to volatile production, related enzymes, and precursor availability in apple peel and flesh tissues. , 2005, Journal of agricultural and food chemistry.

[37]  G. Downey,et al.  Recent technological advances for the determination of food authenticity , 2006 .

[38]  M. Shimoda,et al.  Changes in the odors of squeezed apple juice during thermal processing , 2003 .

[39]  Gerard Downey,et al.  Geographical origin classification of olive oils by PTR-MS , 2008 .

[40]  C. Ruíz-Samblás,et al.  Geographical provenance of palm oil by fatty acid and volatile compound fingerprinting techniques. , 2013, Food chemistry.

[41]  F. Biasioli,et al.  Proton transfer reaction-mass spectrometry (PTR-MS) headspace analysis for rapid detection of oxidative alteration of olive oil. , 2006, Journal of agricultural and food chemistry.

[42]  M. Shimoda,et al.  Determination of potent odorants in apple by headspace gas dilution analysis , 2006 .

[43]  M. Shimoda,et al.  Effect of ascorbic acid on the odours of cloudy apple juice , 2007 .

[44]  Franco Biasioli,et al.  Sensory and instrumental profiling of 18 apple cultivars to investigate the relation between perceived quality and odour and flavour , 2012 .

[45]  Fulvio Mattivi,et al.  Metabolite profiling on apple volatile content based on solid phase microextraction and gas-chromatography time of flight mass spectrometry. , 2011, Journal of chromatography. A.

[46]  Franco Biasioli,et al.  Fingerprinting mass spectrometry by PTR-MS: heat treatment vs. pressure treatment of red orange juice—a case study , 2003 .

[47]  W. J. Harper,et al.  Headspace analysis of Italian and New Zealand parmesan cheeses. , 2012, Journal of food science.

[48]  N. Bellanca,et al.  FENAROLI’S HANDBOOK of FLAVOR INGREDIENTS , 2019 .

[49]  Cristina Nerín,et al.  Pattern recognition of peach cultivars (Prunus persica L.) from their volatile components. , 2013, Food chemistry.

[50]  Rapid characterization of dry cured ham produced following different PDOs by proton transfer reaction time of flight mass spectrometry (PTR-ToF-MS). , 2011, Talanta.