Chemometrics Methods for Specificity, Authenticity and Traceability Analysis of Olive Oils: Principles, Classifications and Applications

International audienceBackground. Olive oils (OOs) show high chemical variability due to several factors of genetic, environmental and anthropic types. Genetic and environmental factors are responsible for natural compositions and polymorphic diversification resulting in different varietal patterns and phenotypes. Anthropic factors, however, are at the origin of different blends' preparation leading to normative, labelled or adulterated commercial products. Control of complex OO samples requires their (i) characterization by specific markers; (ii) authentication by fingerprint patterns; and (iii) monitoring by traceability analysis.Methods. These quality control and management aims require the use of several multivariate statistical tools: specificity highlighting requires ordination methods; authentication checking calls for classification and pattern recognition methods; traceability analysis implies the use of network-based approaches able to separate or extract mixed information and memorized signals from complex matrices. Results. This chapter presents a review of different chemometrics methods applied for the control of OO variability from metabolic and physical-chemical measured characteristics. The different chemometrics methods are illustrated by different study cases on monovarietal and blended OO originated from different countries.Conclusion. Chemometrics tools offer multiple ways for quantitative evaluations and qualitative control of complex chemical variability of OO in relation to several intrinsic and extrinsic factors

Two computational simplex approaches to graphical highlighting metabolic phenotypes and their functional origins: correspondence analysis and weighted metabolic profiles analysis

Chapitre 10International audienceThe metabolism is a complex system interacting with several intrinsic and extrinsic factors of biological organisms, viz. genome expressions, physiological states, environmental conditions, etc. This multifactorial interaction means that the metabolism works as a reactive and flexible system providing reliable biochemical pictures on the effects of different governing factors. Metabolic flexibility and reliability are linked to conservation laws, constraining the metabolism to a close system linking input (resources) to output (products) signals: any entering signal will be decomposed into weighted parts through different metabolic pathways. This gives to metabolic trends different functional degrees highlighted by different relative levels of metabolites. Sharing the same unit resource, the different metabolic pathways are statistically constrained to be regulated within a simplex space characterized by a unit sum of its components. Output metabolic responses and their inside regulatory processes can be analyzed by using two simplex-based approaches: correspondence analysis (CA) and weighted metabolic profiles analysis (WMPA), respectively. These two approaches are based on two opposite (complementary) principles consisting of decomposition and combination of metabolic variability. In CA, metabolic datasets are decomposed into extreme trends representing elementary components of metabolic polymorphism called metabotypes. In WMPA, iterated combinations between different metabolic components help to extract functional information on their generator backbone system

Analyse de la diversité chimique (flavonoïdes et saponines) de l'espèce Astragallus caprinus (Fabaceae)

Dans le cadre d'une coopération scientifique franco-tunisienne, la biodiversité de l'espèce Astragalus caprinus a été analysée avec les produits du métabolisme secondaire : flavonoïdes et triterpénoïdes. Le plan d'échantillonnage a concerné 400 plantes qui ont été récoltées dans 3 secteurs biogéographiques du nord et du sud de la Tunisie : la montagne de Bougarine, la steppe de Sousse-Monastir et le subdésert de Médine-Djerba. L'analyse phytochimique conduite par HPLC a permis d'étudier la distribution de 13 principales molécules flavoniques. Sur cette base de données analytiques, des analyses multivariées d'ordination et de classification ainsi que les transformations graphiques basées sur les séries finies de Fourrier, ont révélé 4 systèmes de régulations métaboliques conduisant à l'organisation de l'espèce A. caprinus autour de 4 chemotypes. Au plan structural, la plupart des flavonoïdes tetraglycosylés acylés et flavonoïdes diglycosylés acylés méthoxylés. Quelques structures ont été complètement démontrées à l'aide de la résonance magnétique nucléaire 1H et 13C. Les relations entre chimie et environnement ont été approchées en comparant les données des divers milieux à l'aide de tests de Kruskal-Wallis et de Mann-Whitney ; la finalisation ultime de ces relations a été atteinte par analyse factorielle discriminante. La relation entre molécules et voies métaboliques a été établie grâce aux corrélations non paramétriques de Spearman ; cette première séquence d'analyses a été suivie d'une simulation des divers comportements métaboliques à l'aide d'un processus de mélange basé sur les réseaux simplex de Scheffé. Pour ce qui concerne les saponines, 4 molécules majeures ont caractérisé le patron triterpénique général ; après purification par MPLC, l'une d'entre elles a été élucidée par RMN1H et 13 C.LYON1-BU.Sciences (692662101) / SudocSudocFranceF

ANALYSE DE LA DIVERSITE CHIMIQUE (FLAVONOIDES ET SAPONINES) DE L'ESPECE ASTRAGALUS CAPRINUS (FABACEAE)

DANS LE CADRE D'UNE COOPERATION SCIENTIFIQUE FRANCO-TUNISIENNE, LA BIODIVERSITE DE L'ESPECE ASTRAGALUS CAPRINUS A ETE ANALYSEE AVEC LES PRODUITS DU METABOLISME SECONDAIRE : FLAVONOIDES ET TRITERPENOIDES. LE PLAN D'ECHANTILLONNAGE A CONCERNE 400 PLANTES QUI ONT ETE RECOLTEES DANS 3 SECTEURS BIOGEOGRAPHIQUES DU NORD AU SUD DE LA TUNISIE : LA MONTAGNE DE BOUGARNINE, LA STEPPE DE SOUSSE-MONASTIR ET LE SUBDESERT DE MEDENINE-DJERBA. L'ANALYSE PHYTOCHIMIQUE CONDUITE PAR HPLC A PERMIS D'ETUDIER LA DISTRIBUTION DE 13 PRINCIPALES MOLECULES FLAVONIQUES. SUR CETTE BASE DE DONNEES ANALYTIQUES, DES ANALYSES MULTIVARIEES D'ORDINATION ET DE CLASSIFICATION AINSI QUE DES TRANSFORMATIONS GRAPHIQUES BASEES SUR LES SERIES FINIES DE FOURRIER, ONT REVELE 4 SYSTEMES DE REGULATIONS METABOLIQUES CONDUISANT A L'ORGANISATION DE L'ESPECE A. CAPRINUS AUTOUR DE 4 CHEMOTYPES. AU PLAN STRUCTURAL, LA PLUPART DES FLAVONOIDES SONT APPARUS NOUVEAUX ET REPARTIS ENTRE 3 GRANDS THEMES : FLAVONOIDES TETRAGLYCOSYLES, FLAVONOIDES TETRAGLYCOSYLES ACYLES ET FLAVONOIDES DIGLYCOSYLES ACYLES METHOXYLES. QUELQUES STRUCTURES ONT ETE COMPLETEMENT DEMONTREES A L'AIDE DE LA RESONANCE MAGNETIQUE NUCLEAIRE 1H ET 1 3C. LES RELATIONS ENTRE CHIMIE ET ENVIRONNEMENT ONT ETE APPROCHEES EN COMPARANT LES DONNEES DES DIVERS MILIEUX A L'AIDE DE TESTS DE KRUSKAL-WALLIS ET DE MANN-WHITNEY ; LA FINALISATION ULTIME DE CES RELATIONS A ETE ATTEINTE PAR ANALYSE FACTORIELLE DISCRIMINANTE. LA RELATION ENTRE MOLECULES ET VOIES METABOLIQUES A ETE ETABLIE GRACE AUX CORRELATIONS NON PARAMETRIQUES DE SPEARMAN ; CETTE PREMIERE SEQUENCE D'ANALYSES A ETE SUIVIE D'UNE SIMULATION DES DIVERS COMPORTEMENTS METABOLIQUES A L'AIDE D'UN PROCESSUS DE MELANGE BASE SUR LES RESEAUX SIMPLEX DE SCHEFFE. POUR CE QUI CONCERNE LES SAPONINES, 4 MOLECULES MAJEURS ONT CARACTERISE LE PATRON TRITERPENIQUE GENERAL ; APRES PURIFICATION PAR MPLC, L'UNE D'ENTRE ELLES A ETE ELUCIDEE PAR RMN 1H ET 1 3C.LYON1-BU.Sciences (692662101) / SudocSudocFranceF

An updated review on pharmacological activities and phytochemical constituents of evening primrose (genus Oenothera )

International audienceGenus Oenothera includes medicinal plants that are distributed throughout the world and are known since ancient times. Popular indications of different species of this genus include treatment of inflammations, diabetes, microbial infections, ulcers, tumors, kidney and liver problems. The plants of this genus are a botanical source for various pharmaceutically active components like sterols, alkaloids, phenolic acids, flavonoids, triterpe-noids, saponins, biflavonols and tocopherols. This review article is a compilation of chemical composition and biological activities of the various species of the genus Oenothera

Phytochemical, Geographical, and Pharmacological Retrospect of Genus Torilis

International audienceBackground: Genus Torilis (Apiaceae) known as hedge parsley, encompasses 11-13 species distributed worldwide and shows potential pharmacological uses. Its phytochemical pattern is highly diversified including many phenolic and terpenic compounds. Objective: This research-review provides new highlighting of structural organizations, structure-activity trends, taxonomical, tissue and geographical distribution of phytocompounds of Torilis genus from extensive statistical analyses of available data. Method: In extenso, exploration of documented literature and statistical data analyses were applied to update the phytochemical pool of the genus under several aspects including structural diversity, geographical distribution, biological compartmentations and pharmacological activities. Results: Phytoconstituents were classified into homogeneous clusters that revealed to be associated with chemical constitutions (aglycone types, chemical groups) and distributions (through species, tissues, geographical). About bioactivities, terpenes were studied from a pharmacological point of view with relatively high frequencies for antifungal, antibacterial, cytotoxic and anti-inflammatory activities. Preliminary structure-activity relationships were highlighted implying opposite effects between hydroxylation and methylation in favor of different activities. Crude extracts and isolated compounds have shown several biological activities (antibacterial, anticancer, antiangiogenic, antiproliferative, etc.), thus providing authentic scientific proof for their diverse uses in folk medicines. Conclusion: The phytochemistry of the genus Torilis promises important perspectives in matters of pharmacological activities. These perspectives call for further investments in pharmacology because of (i) unbalance between phenolic and terpenic compounds according to the countries and (ii) more advanced current states of structural elucidations compared to biological evaluations

Review and research on feature selection methods from NMR data in biological fluids: Presentation of an original ensemble method applied to atherosclerosis field

Metabolic pools of biological matrices can be extensively analyzed by NMR. Measured data consist of hundreds of NMR signals with different chemical shifts and intensities representing different metabolites' types and levels, respectively. Relevant predictive NMR signals need to be extracted from the pool using variable selection methods. This paper presents both a review and research on this metabolomics field. After reviews on discriminant potentials and statistical analyses of NMR data in biological fields, the paper presents an original approach to extract a small number of NMR signals in a biological matrix A (BM-A) in order to predict metabolic levels in another biological matrix B (BM-B). Initially, NMR dataset of BM-A was decomposed into several row-column homogeneous blocks using hierarchical cluster analysis (HCA). Then, each block was subjected to a complete set of Jackknifed correspondence analysis (CA) by removing separately each individual (row). Each CA condensed the numerous NMR signals into some principal components (PCs). The different PCs representing the (n - 1) active individuals were used as latent variables in a stepwise multi-linear regression to predict metabolic levels in BM-B. From the built regression model, metabolite level in the outside individual was predicted (for next model validation). From all the PCs-based regression models resulting from all the jackknifed CA applied on all the individuals, the most contributive NMR signals were identified by their highest absolute contributions to PCs. Finally, these selected NMR signals (measured in BMA) were used to build final population and sub-population regression models predicting metabolite levels in BM-