Table Info

Table 3.

Signiﬁcant biomarkers for comparing classifiers between three parts of apple fruit

Compared items	m/z of discriminant features	Retention time (s)	Ion type	Elemental composition (hypothesis)	Tentatively identified compound name	Δppm	score
Core/pulp	539.1381	10.78	[M+Cl]^–	C₁₈H₃₂O₁₆	Maltotriose	–1.55	39.5/5.54
	680.6199	12.82	[M-H]^–	C₄₂H₈₃NO₅	Cer 18:1;3O/24:0;(2OH)	–0.58	31.6/0
	564.3302	11.77	[M+FA-H]^–	C₂₆H₅₀NO₇P	2-Linoleoyllyso phosphatidylcholine	–2.86	39.6/9.9
	463.0891	11.93	[M-H]^–	C₂₁H₂₀O₁₂	Hyperin	1.59	39.1/0
Core/peel	505.2558	11.84	[M-H]^–	C₂₄H₄₃O₉P	LPG 18:3	4.74	35.7/0
	371.0993	1.66	[M+FA-H]^–	C₁₅H₁₈O₈	Melilotoside	3.70	37.9/0
	623.1625	5.22	[M-H]^–	C₂₈H₃₂O₁₆	Isorhamnetin-3-O-rutinoside	–3.76	36.1/0.127
	625.1416	9.89	[M-H]^–	C₂₇H₃₀O₁₇	Flavonoid glycoside 2: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 4-O-hexopyranosylhexopyranoside	2.61	38.3/0.217
	539.1381	9.78	[M+Cl]^–	C₁₈H₃₂O₁₆	Maltotriose	–1.04	34.9/2.95
	680.6199	9.79	[M-H]^–	C₄₂H₈₃NO₅	Cer 18:1;3O/24:0;(2OH)	–1.98	34.8/0
	562.3145	9.67	[M+FA-H]^–	C₂₆H₄₈NO₇P	LPC 18:3	–1.07	37.7/0
	609.1474	10.53	[M-H]^–	C₂₇H₃₀O₁₆	Rutin	–0.70	41.6/10.7
Pulp/peel	609.1469	10.41	[M-H]^–	C₂₇H₃₀O₁₆	Quercetin-3-O-rutinoside	1.54	44/27.8
	471.3482	9.63	[M-H]^–	C₃₀H₄₈O₄	Hederagenin	–0.07	46.8/39.1
	819.5268	5.44	[M+HCOO]^–	C₄₅H₇₄O₁₀	DGDG 18:3/18:3	–3.07	35.7/2.47
	433.1142	9.53	[M-H]^–	C₂₁H₂₂O₁₀	Naringenin-7-O-glucoside	–3.70	50/55.4
	564.3302	9.79	[M+FA-H]^–	C₂₆H₅₀NO₇P	2-linoleoyllyso phosphatidylcholine	–3.25	38.2/9.48

DGDG: digalactodiacylglycerol; LPC: lyso phosphatidylcholine; LPG: lyso phosphatidylglycerol

Declarations

Author contributions

XL, JXH and WYW: Conceptualization, Investigation, Writing—original draft, Writing—review & editing. JB: Validation, Writing—review & editing, Supervision. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

Not applicable.

Funding

This work is funded by China Agricultural Research system [CARS-27], and the earmarked fund for the National Natural Science Foundation of China, “Mechanism study of polyphenol-pectin interaction on the oxidation characteristics of polyphenols in dried apple storage process [31901714]” The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.

Copyright

References

Cornille A, Giraud T, Smulders MJM, Roldán-Ruiz I, Gladieux P. The domestication and evolutionary ecology of apples. Trends Genet. 2014;30:57–65. [DOI] [PubMed]

Guo J, Yue T, Yuan Y, Wang Y. Chemometric classification of apple juices according to variety and geographical origin based on polyphenolic profiles. J Agric Food Chem. 2013;61:6949–63. [DOI] [PubMed]

Ye S, Yu-xin Y, Heng Z, Yuan-peng D, Feng C, Shu-wei W. Polyphenolic compound and the degree of browning in processing apple varieties. Agric Sci China. 2007;6:607–12. [DOI]

Wu KH, Ho CT, Chen ZF, Chen LC, Whang-Peng J, Lin TN, et al. The apple polyphenol phloretin inhibits breast cancer cell migration and proliferation via inhibition of signals by type 2 glucose transporter. J Food Drug Anal. 2018;26:221–31. [DOI] [PubMed] [PMC]

Biedrzycka E, Amarowicz R. Diet and health: apple polyphenols as antioxidants. Food Rev Int. 2008;24:235–51. [DOI]

Bolea G, Philouze C, Dubois M, Humberclaude A, Ginies C, Arnaud C, et al. Apple polyphenols decrease endothelial dysfunction and atherosclerosis after chronic Western diet in a ApoE mouse model. Arch Cardiovasc Dis Suppl. 2018;10:181. [DOI]

Kschonsek J, Wolfram T, Stöckl A, Böhm V. Polyphenolic compounds analysis of old and new apple cultivars and contribution of polyphenolic profile to the in vitro antioxidant capacity. Antioxidants (Basel). 2018;7:20. [DOI] [PubMed] [PMC]

Francini A, Romeo S, Cifelli M, Gori D, Domenici V, Sebastiani L. ¹H NMR and PCA-based analysis revealed variety dependent changes in phenolic contents of apple fruit after drying. Food Chem. 2017;221:1206–13. [DOI] [PubMed]

Wang A, Li R, Ren L, Gao X, Zhang Y, Ma Z, et al. A comparative metabolomics study of flavonoids in sweet potato with different flesh colors (Ipomoea batatas (L.) Lam). Food Chem. 2018;260:124–34. [DOI] [PubMed]

10.

Souard F, Delporte C, Stoffelen P, Thévenot EA, Noret N, Dauvergne B, et al. Metabolomics fingerprint of coffee species determined by untargeted-profiling study using LC-HRMS. Food Chem. 2018;245:603–12. [DOI] [PubMed]

11.

Petersen M, Hans J, Matern U. Biosynthesis of phenylpropanoids and related compounds. In: Wink M, editor. Annual Plant Reviews Volume 40: Biochemistry of Plant Secondary Metabolism. Hoboken: John Wiley & Sons; 2010. pp. 182–257.

12.

Wang X, Wei Z, Ma F. The effects of fruit bagging on levels of phenolic compounds and expression by anthocyanin biosynthetic and regulatory genes in red-fleshed apples. Process Biochem. 2015;50:1774–82. [DOI]

13.

Gómez-Caravaca AM, López-Cobo A, Verardo V, Segura-Carretero A, Fernández-Gutiérrez A. HPLC-DAD-q-TOF-MS as a powerful platform for the determination of phenolic and other polar compounds in the edible part of mango and its by-products (peel, seed, and seed husk). Electrophoresis. 2016;37:1072–84. [DOI] [PubMed]

14.

Jing J, Shi Y, Zhang Q, Wang J, Ruan J. Prediction of Chinese green tea ranking by metabolite profiling using ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS). Food Chem. 2017;221:311–6. [DOI] [PubMed]

15.

Wang W, Bai Z, Zhu H, Zheng T, Chen X, Li P, et al. A new strategy based on LC-Q TRAP-MS for determining the distribution of polyphenols in different apple varieties. Foods. 2022;11:3390. [DOI] [PubMed] [PMC]

16.

Belviso S, Scursatone B, Re G, Zeppa G. Novel data on the polyphenol composition of Italian ancient apple cultivars. Int J Food Prop. 2013;16:1507–15. [DOI]

17.

Ran J, Sun H, Xu Y, Wang T, Zhao R. Comparison of antioxidant activities and high-performance liquid chromatography analysis of polyphenol from different apple varieties. Int J Food Prop. 2016;19:2396–407. [DOI]

18.

Li X, Wu X, Bi J, Liu X, Li X, Guo C. Polyphenols accumulation effects on surface color variation in apple slices hot air drying process. LWT. 2019;108:421–8. [DOI]

19.

Guo C, Bi J, Li X, Lyu J, Xu Y, Hu J. Investigation on the phenolic composition, related oxidation and antioxidant activity of thinned peach dried by different methods. LWT. 2021;147:111573. [DOI]

20.

Sanoner PS, Guyot S, Marnet N, Molle D. Polyphenol profiles of French cider apple varieties (Malus domestica sp.). J Agri Food Chem. 1999;47:4847–53. [DOI] [PubMed]

21.

Lee J, Chan BLS, Mitchell AE. Identification/quantification of free and bound phenolic acids in peel and pulp of apples (Malus domestica) using high resolution mass spectrometry (HRMS). Food Chem. 2017;215:301–10. [DOI] [PubMed]

22.

Guo S, Guan L, Cao Y, Li C, Chen J, Li J, et al. Diversity of polyphenols in the peel of apple (Malus sp.) germplasm from different countries of origin. Int J Food Sci Technol. 2016;51:222–30. [DOI]

23.

Anastasiadi M, Mohareb F, Redfern SP, Berry M, Simmonds MSJ, Terry LA. Biochemical profile of heritage and modern apple cultivars and application of machine learning methods to predict usage, age, and harvest season. J Agric Food Chem. 2017;65:5339–56. [DOI] [PubMed]

24.

Kalinowska M, Bielawska A, Lewandowska-Siwkiewicz H, Priebe W, Lewandowski W. Apples: content of phenolic compounds vs. variety, part of apple and cultivation model, extraction of phenolic compounds, biological properties. Plant Physiol Biochem. 2014;84:169–88. [DOI] [PubMed]

25.

Francini A, Sebastiani L. Phenolic compounds in apple (Malus x domestica Borkh.): compounds characterization and stability during postharvest and after processing. Antioxidants (Basel). 2013;2:181–93. [DOI] [PubMed] [PMC]

26.

Chagné D, Krieger C, Rassam M, Sullivan M, Fraser J, André C, et al. QTL and candidate gene mapping for polyphenolic composition in apple fruit. BMC Plant Biol. 2012;12:12. [DOI] [PubMed] [PMC]

27.

Morimoto T, Yonemushi K, Ohnishi H, Banno K. Genetic and physical mapping of QTLs for fruit juice browning and fruit acidity on linkage group 16 in apple. Tree Genet Mol Breed. 2014;4:1–10. [DOI]

28.

Bylesjö M. Extracting meaningful information from metabonomic data using multivariate statistics. Methods Mol Biol. 2015;1277:137–46. [DOI] [PubMed]

29.

Zhou K, Hu L, Liu B, Li Y, Gong X, Ma F. Identification of apple fruits rich in health-promoting dihydrochalcones by comparative assessment of cultivated and wild accessions. Sci Hortic. 2018;233:38–46. [DOI]

30.

Wu J, Gao H, Zhao L, Liao X, Chen F, Wang Z, et al. Chemical compositional characterization of some apple cultivars. Food Chem. 2007;103:88–93. [DOI]

31.

Treutter D. Biosynthesis of phenolic compounds and its regulation in apple. Plant Growth Regul. 2001;34:71–89. [DOI]

32.

Vrhovsek U, Rigo A, Tonon D, Mattivi F. Quantitation of polyphenols in different apple varieties. J Agric Food Chem. 2004;52:6532–8. [DOI] [PubMed]