{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,8]],"date-time":"2026-02-08T23:13:31Z","timestamp":1770592411586,"version":"3.49.0"},"posted":{"date-parts":[[2026]]},"group-title":"SSRN","reference-count":36,"publisher":"Elsevier BV","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:p>This work investigates the proposition that flavor descriptors are systematically rooted in reproducible chemical features and that combinations of functional groups explain the overlap and multiplicity of sensory perceptions. To test this, a large flavor database was curated via a dual strategy: oversampling control (mitigating the overrepresentation of frequent descriptors such as \u201csweet\u201d) and correlation-based undersampling (reducing noise from rare or redundant terms). The refined dataset exhibits improved balance in descriptor diversity, functional group coverage, and clustering stability. Principal Component Analysis (PCA) and Fuzzy C-means clustering reveal 22 reproducible flavor clusters and consistently link key functional groups, most notably aliphatic carboxylic acids, aromatic hydroxyl groups, and selected amines, to descriptor families such as sweet, fruity, floral and phenolic. Case studies of representative molecules confirm that single groups can reliably predict descriptors, while specific group combinations generate complex or paradoxical percepts, reinforcing the central hypotheses. This study contributes to\u00a0 the theoretical understanding of molecular determinants of flavor and establishes a transferable methodology for predictive modeling and product innovation in food and fragrance science.<\/jats:p>","DOI":"10.2139\/ssrn.6174080","type":"posted-content","created":{"date-parts":[[2026,2,3]],"date-time":"2026-02-03T18:37:24Z","timestamp":1770143844000},"source":"Crossref","is-referenced-by-count":0,"title":["Cheminformatics for Flavor Science: Mapping Structure\u2013Perception Relationships Using PCA and Fuzzy C-Means"],"prefix":"10.2139","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3092-8136","authenticated-orcid":true,"given":"Luana","family":"Queiroz","sequence":"first","affiliation":[]},{"given":"Patrick","family":"Lima","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1603-1453","authenticated-orcid":true,"given":"Robson","family":"Pessoa","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2666-0555","authenticated-orcid":true,"given":"Harald","family":"Martens","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0963-6449","authenticated-orcid":true,"given":"Idelfonso  B. R.","family":"Nogueira","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4269-1420","authenticated-orcid":true,"given":"Ana  M.","family":"Ribeiro","sequence":"additional","affiliation":[]}],"member":"78","reference":[{"issue":"4","key":"ref1","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1351\/pac199769040659","article-title":"Taste recognition chemistry","volume":"69","author":"S Robert","year":"1997","journal-title":"Pure and applied chemistry"},{"issue":"4","key":"ref2","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1351\/pac199769040659","article-title":"Taste recognition chemistry","volume":"69","author":"R S Shallenberger","year":"1997","journal-title":"Pure and Applied Chemistry"},{"key":"ref3","first-page":"47","article-title":"The perception","author":"Rajnibhas Sukeaw","year":"2024","journal-title":"Aroma and Flavor in Product Development: Characterization, Perception, and Application"},{"issue":"12","key":"ref4","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1016\/S0924-2244(96)10044-3","article-title":"Taste-aroma interactions","volume":"7","author":"A C Noble","year":"1996","journal-title":"Trends in Food Science Technology"},{"key":"ref5","first-page":"139","article-title":"Association between chemistry and taste of tea: A review","volume":"101","author":"Liang Zhang","year":"2020"},{"key":"ref6","doi-asserted-by":"crossref","first-page":"592","DOI":"10.1039\/c2fo00006g","article-title":"Recent developments on polyphenol-protein interactions: effects on tea and coffee taste, antioxidant properties and the digestive system","volume":"3","author":"Prasun Bandyopadhyay","year":"2012","journal-title":"Food Funct"},{"key":"ref7","first-page":"33","article-title":"The chemistry and physiology of sour taste?a review","volume":"72","author":"Edith Neta","year":"2007","journal-title":"Journal of food science"},{"key":"ref8","article-title":"Classification-based machine learning approaches to predict the taste of molecules: A review","volume":"171","author":"Cristian Rojas","year":"2023","journal-title":"Food Research International"},{"key":"ref9","year":"2023","journal-title":"The Britannica Dictionary. 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