{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,15]],"date-time":"2026-05-15T06:42:20Z","timestamp":1778827340505,"version":"3.51.4"},"reference-count":80,"publisher":"Oxford University Press (OUP)","issue":"11","license":[{"start":{"date-parts":[[2015,8,6]],"date-time":"2015-08-06T00:00:00Z","timestamp":1438819200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/pages\/standard-publication-reuse-rights"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2015,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Unbalanced uptake of Omega 6\/Omega 3 (\u03c9-6\/\u03c9-3) ratios could increase chronic disease occurrences, such as inflammation, atherosclerosis, or tumor proliferation, and methylation methods for measuring the ruminal microbiome fatty acid (FA) composition\/distribution play a vital role in discovering the contribution of food components to ruminant products (e.g., meat and milk) when pursuing a healthy diet. Hansch's models based on Linear Free Energy Relationships (LFERs) using physicochemical parameters, such as partition coefficients, molar refractivity, and polarizability, as input variables (Vk) are advocated. In this work, a new combined experimental and theoretical strategy was proposed to study the effect of \u03c9-6\/\u03c9-3 ratios, FA chemical structure, and other factors over FA distribution networks in the ruminal microbiome. In step 1, experiments were carried out to measure long chain fatty acid (LCFA) profiles in the rumen microbiome (bacterial and protozoan), and volatile fatty acids (VFAs) in fermentation media. In step 2, the proportions and physicochemical parameter values of LCFAs and VFAs were calculated under different boundary conditions (cj) like c1 = acid and\/or base methylation treatments, c2 = with\/without fermentation, c3 = FA distribution phase (media, bacterial, or protozoan microbiome), etc. In step 3, Perturbation Theory (PT) and LFER ideas were combined to develop a PT-LFER model of a FA distribution network using physicochemical parameters (Vk), the corresponding Box\u2013Jenkins (\u0394Vkj) and PT operators (\u0394\u0394Vkj) in statistical analysis. The best PT-LFER model found predicted the effects of perturbations over the FA distribution network with sensitivity, specificity, and accuracy &amp;gt; 80% for 407\u2009655 cases in training + external validation series. In step 4, alternative PT-LFER and PT-NLFER models were tested for training Linear and Non-Linear Artificial Neural Networks (ANNs). PT-NLFER models based on ANNs presented better performance but are more complicated than the PT-LFER model. Last, in step 5, the PT-LFER model based on LDA was used to reconstruct the complex networks of perturbations in the FA distribution and compared the giant components of the observed and predicted networks with random Erd\u0151s\u2013R\u00e9nyi network models. In short, our new PT-LFER model is a useful tool for predicting a distribution network in terms of specific fatty acid distribution.<\/jats:p>\n                  <jats:p\/>","DOI":"10.1039\/c5mb00325c","type":"journal-article","created":{"date-parts":[[2015,8,6]],"date-time":"2015-08-06T09:04:34Z","timestamp":1438851874000},"page":"2964-2977","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Experimental and computational studies of fatty acid distribution networks"],"prefix":"10.1093","volume":"11","author":[{"given":"Yong","family":"Liu","sequence":"first","affiliation":[{"name":"Computer Science Faculty, University of A Coruna c , Campus de Elvi\u00f1a s\/n, A Coru\u00f1a, 15071, Spain crm.publish@gmail.com +34 981 167 160 +34 981 167 000"},{"name":"Key Laboratory of Subtropical Agro-ecological Engineering, Institute of Subtropical Agriculture, the Chinese Academy of Sciences b , Changsha, Hunan, 410125, P. R. China"},{"name":"Faculty of Veterinary Medicine and Animal Science, Autonomous University of the State of Mexico a , Toluca, 50090, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Germ\u00e1n","family":"Buend\u00eda-Rodr\u00edguez","sequence":"additional","affiliation":[{"name":"National Center for Disciplinary Research on Animal Physiology and Breeding, National Institute of Forestry, Agriculture and Livestock Research d , Queretaro, 76280, Mexico gerarticulos@hotmail.com +52 419 292 0033 +52 419 292 0036"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Claudia Giovanna","family":"Pe\u00f1uelas-R\u00edvas","sequence":"additional","affiliation":[{"name":"Faculty of Veterinary Medicine and Animal Science, Autonomous University of the State of Mexico a , Toluca, 50090, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhiliang","family":"Tan","sequence":"additional","affiliation":[{"name":"Key Laboratory of Subtropical Agro-ecological Engineering, Institute of Subtropical Agriculture, the Chinese Academy of Sciences b , Changsha, Hunan, 410125, P. R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mar\u00eda","family":"R\u00edvas-Guevara","sequence":"additional","affiliation":[{"name":"Ethnobiology and Biodiversity Research Center, Chapingo Autonomous University e , Texcoco, 56230, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Esvieta","family":"Tenorio-Borroto","sequence":"additional","affiliation":[{"name":"Faculty of Veterinary Medicine and Animal Science, Autonomous University of the State of Mexico a , Toluca, 50090, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cristian R","family":"Munteanu","sequence":"additional","affiliation":[{"name":"Computer Science Faculty, University of A Coruna c , Campus de Elvi\u00f1a s\/n, A Coru\u00f1a, 15071, Spain crm.publish@gmail.com +34 981 167 160 +34 981 167 000"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alejandro","family":"Pazos","sequence":"additional","affiliation":[{"name":"Computer Science Faculty, University of A Coruna c , Campus de Elvi\u00f1a s\/n, A Coru\u00f1a, 15071, Spain crm.publish@gmail.com +34 981 167 160 +34 981 167 000"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Humberto","family":"Gonz\u00e1lez-D\u00edaz","sequence":"additional","affiliation":[{"name":"IKERBASQUE, Basque Foundation for Science g , Bilbao, 48011, Spain"},{"name":"Department of Organic Chemistry II, Faculty of Science and Technology, University of the Basque Country UPV\/EHU f , Leioa, 48940, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2015,8,6]]},"reference":[{"key":"2026010815130711700_cit1","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1016\/S0753-3322(02)00253-6","volume":"56","author":"Simopoulos","year":"2002","journal-title":"Biomed. 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