Evaluation of Geographic Origin of Torrontés Wines by Chemometrics

Abstract This work discusses the determination of the provenance of commercial Torrontés wines from different Argentinean provinces (Mendoza, San Juan, Salta and Rio Negro) by the use of UV-vis spectroscopy and chemometric techniques. In order to find classification models, wines (n = 80) were analyzed using UV-Vis region of the electromagnetic spectrum. Principal component analysis (PCA), linear discriminant analysis (LDA) and partial least squares discriminant analysis (PLS-DA) were used to classify Torrontés wines according to their geographical origin. Classification rates obtained were highly satisfactory. The PLS-DA and LDA calibration models showed that 100% of the Mendoza, San Juan, Salta and Rio Negro Torrontés wine samples had been correctly classified. These results demonstrate the potential use of UV spectroscopy with chemometric data analysis as a method to classify Torrontés wines according to their geographical origin, a procedure which requires low-cost equipment and short-time analysis in comparison with other techniquesFil: Azcarate, Silvana Mariela. Universidad Nacional de la Pampa. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Instituto de Ciencias de la Tierra y Ambientales de la Pampa; ArgentinaFil: Cantarelli, Miguel Angel. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Instituto de Ciencias de la Tierra y Ambientales de la Pampa; ArgentinaFil: Marchevsky, Eduardo Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto de Química de San Luis; ArgentinaFil: Camiña, José Manuel. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Instituto de Ciencias de la Tierra y Ambientales de la Pampa; Argentin

Multi-level data fusion strategies for modeling three-way electrophoresis capillary and fluorescence arrays enhancing geographical and grape variety classification of wines

Capillary electrophoresis with diode array detection (CE-DAD) and multidimensional fluorescence spectroscopy (EEM) second-order data were fused and chemometrically processed for geographical and grape variety classification of wines. Multi-levels data fusion strategies on three-way data were evaluated and compared revealing their advantages/disadvantages in the classification context. Straightforward approaches based on a series of data preprocessing and feature extraction steps were developed for each studied level. Partial least square discriminant analysis (PLS-DA) and its multi-way extension (NPLS-DA) were applied to CE-DAD, EEM and fused data matrices structured as two-way and three-way arrays, respectively. Classification results achieved on each model were evaluated through global indices such as average sensitivity non-error rate and average precision. Different degrees of improvement were observed comparing the fused matrix results with those obtained using a single one, clear benefits have been demonstrated when level of data fusion increases, achieving with the high-level strategy the best classification results.Fil: Ríos Reina, Rocío. Universidad de Sevilla; EspañaFil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Camiña, José Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Goicoechea, Hector Casimiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentin

Greening Ultrasound-Assisted Extraction for Sorghum Flour Multielemental Determination by Microwave-Induced Plasma Optical Emission Spectrometry

Sorghum is the fourth most important cereal produced in Argentina and the fifth worldwide. It has good agronomic characteristics and could be developed in arid areas, allowing a wide geographic distribution. Its starch content, higher than 70%, makes it possible to obtain a good yield of flours. Nutritionally, it should be noted that the grain does not have the protein fraction called prolamins, which makes it suitable for consumption by people with celiac disease. The multielemental composition constitutes an important indicator of the nutritional profile of the grains and allows, together with other parameters, to select the most suitable varieties for human consumption. In its determination, the preanalytical stage is decisive to obtain a reliable result. Organic samples are a challenge for sample introduction systems that use plasma-based techniques. As an alternative to conventional pretreatment with a microwave-assisted digestion (MWAD), a greener, quick, and simple treatment is proposed, using ultrasound-assisted extraction (UAE) in diluted acid media. The UAE method accelerates analysis times, improves performance and productivity, and was applied to sorghum samples cultivated in the province of La Pampa (Argentina). Microwave-induced plasma optical emission spectrometry (MIP OES) was employed for the determination of Cu, K, Mg, Mn, P, and Zn. The detection limits found ranged from 0.6 (Cu) to 89 (P) mg kg-1, and the precision expressed by the relative standard deviation (RSD) was ≤7.7% (Zn). For validation, a maize reference material (NCS ZC 73010) was evaluated. The principal component analysis revealed three different groupings related to the sorghum varieties' mineral profile.Fil: Curti, María Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Cora Jofré, Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Camiña, José Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Ribotta, Pablo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Ciencia y Tecnología de Alimentos Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Ciencia y Tecnología de Alimentos Córdoba; ArgentinaFil: Savio, Marianela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentin

Assessment of Agricultural Practices in Maize Crops (Zea mays) Based on Elemental Profile and Chemometrics Analysis

In this work the effects produced by two treatments onmaize crop samples have been studied. Analysis of maize grain based on twotypes of agronomical conditions was performed on: (a) lots treated withdifferent fertilizers and (b) lots with different crop density. Analysis wascarried out by microwave induced plasma with optical emission spectrometry (MIPOES) and included the quantification of 11 elements: Ca, Cd, Cr, Cu, Fe, Mg,Mn, Ni, P, Pb and Zn. With the purpose of understand the effect of agriculturalpractices on elemental profile, principal components analysis (PCA) and clusteranalysis (CA) were used as chemometrics tools, finding a correct grouping ofeach crop based on the type of treatment. The obtained models can be useful toevaluate agricultural strategies, as well as for determining potential yieldsin maize crops.Fil: Zaldarriaga Heredia, Jorgelina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Moldes, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Savio, Marianela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Gil, Raul Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Química de San Luis. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Química de San Luis; ArgentinaFil: Camiña, José Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentin

Chemometric modeling for spatiotemporal characterization and self-depuration monitoring of surface water assessing the pollution sources impact of northern Argentina rivers

In Argentina, both surface and ground water are used for a diverse priority purposes, such as drinking and basic hygiene, but they are also utilized as receivers of different types of industrial and urban and suburban effluents that affect their natural composition. This activity accompanied by the increase of the population and climate changes have activated the alarms of organism water management forced to implement strict quality controls previous to its use. In this work, a systematic evaluation of a set of physicochemical and biological parameters measured in 19 sampling sites during the period 2017–2019 is presented. Principal component analysis (PCA) and matrix augmentation-PCA (MA-PCA) were applied as exploratory analysis tools to visualize and interpret the information contained in the dataset. Both studies allowed to detect the relevant variables and to differentiate the samples based on pollution areas. These models led to similar conclusions; nonetheless, MA-PCA provided a more straightforward overview of the spatiotemporal variation of the samples in comparison to classical PCA. Finally, a significant and sensitive discriminant model (93% non-error rate) was developed to analyze and predict the self-depuration of the rivers. The excellent predictive ability achieved by this model makes its application suitable for the monitoring of the water quality.Fil: Jurado Zavaleta, Marcelo A.. Universidad Nacional de Salta; ArgentinaFil: Alcaraz, Mirta Raquel. Universidad Nacional del Litoral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Peñaloza, Lidia Guadalupe. Universidad Nacional de Salta; ArgentinaFil: Boemo, Analía. Universidad Nacional de Salta; ArgentinaFil: Cardozo, Ana. No especifíca;Fil: Tarcaya, Gerardo. No especifíca;Fil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Goicoechea, Hector Casimiro. Universidad Nacional del Litoral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentin

A novel fast quality control strategy for monitoring spoilage on mayonnaise based on modeling second-order front-face fluorescence spectroscopy data

The potential of front-face fluorescence spectroscopy along with chemometric algorithms was investigated for the non-destructive evaluation of mayonnaise spoilage stored at 5 °C and 37 °C during six days. Fluorescence excitation spectra on homemade and commercial mayonnaise samples were recorded between 230 and 400 nm, and emission wavelengths from 300 to 600 nm. Fluorescence spectra data were analyzed using parallel factor analysis (PARAFAC) capturing the changes occurred in the data set. The best PARAFAC model was obtained with 3 components, having 52% core consistency values and 98.8% of the explained variance. A chromatographic analysis was performed to know the specific compounds. Three compounds were presented in all the samples: tyrosine, tryptophan and riboflavin. The results confirm the decrease of the tyrosine and tryptophan concentrations in the time evaluated at 37 °C while the changes at 5 °C were not observed. The results obtained were evaluated by N-way partial least square discriminant analysis (NPLS-DA) on data set formed by all the fluorescence spectra at 37 °C in order to test the ability of the matrices to discriminate between each storage times. The results showed that 100% of good classifications were obtained using 3 PLS factors. This research confirms that the excitation-emission matrices (EEMs) provide information related to the mayonnaise fluorescent molecular structure, allowing the classification of the samples as a function of storage time.Fil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Teglia, Carla Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; ArgentinaFil: Karp, Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; ArgentinaFil: Camiña, José Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Goicoechea, Hector Casimiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentin

A green single-tube sample preparation method for wear metal determination in lubricating oil by microwave induced plasma with optical emission spectrometry

A straightforward and rapid single-tube sample pretreatment for wear metals determination in used lubricating oils was developed in this work as an alternative to the reference pretreatment method (ASTM). A D-optimal mixture design on a three-component solution was performed. The optimal composition for the proposed sample preparation emulsion was 2% v/v of xylene, 9.5% v/v of Triton® X-114% and 88.5% v/v of H2O. The determination of 18 wear metals was carried out by microwave induced plasma with optical emission spectrometer (MIP OES), and the results of the two sample preparations -conventional and proposed- were statistically compared. Also, a certified standard “wear metals in used lubricating oils” for pretreatment validation was used. The developed method was as effective as the reference method indicated by ATSM, similar in speed and simplicity, but superior from the environmental and economic point of view. The proposed pretreatment allowed Ag, Al, Ba, Ca, Cd, Cr, Cu, K, Mg, Mn, Mo, Ni, Pb, Si, Sn, Ti, V and Zn determination, with LOQ between 1.40 mg kg−1 for Ca and 6.34 mg kg−1 for Pb. The precisions established as the relative standard deviation (RSD) were better than 6.2%. The proposed method avoid sample handling, reducing contamination risks and analyte losses, affording significantly improvement on wear metal quantification.Fil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentina. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; ArgentinaFil: Langhoff, Luciana Paradiso. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; ArgentinaFil: Camiña, José Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentina. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; ArgentinaFil: Savio, Marianela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentina. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales; Argentin

Nutritional analysis of Spirulina dietary supplements: Optimization procedure of ultrasound-assisted digestion for multielemental determination

Arthrospira platensis and Arthrospira maxima are a type of blue-green microalga used as a dietary supplement (Spirulina). A low time-consuming ultrasound-assisted digestion (UAD) of Spirulina supplements for multielemental determination by microwave induced plasma atomic emission spectrometry (MPAES) was performed. Several parameters such as acid concentration (AC), thermostated water bath (TWB), digestion time (DT) and UAD – probe or bath – affecting the digestion process were evaluated through a full factorial design. Under the optimal conditions −100 °C for TWB, 5% for AC and 10 min for DT- and selecting the bath as the proper UAD system, the concentrations of 15 analytes (Al, Ba, Ca, Cd, Cr, Cu, Fe, K, Mg, Mn, Na, Ni, P, V, Zn) were reported. The values are in accordance with the recommendation established by Food and Drug Administration (FDA) excepting for Cd. The knowledge of Spirulina multielemental composition contributes to an outstanding nutritional and toxicological report for human health.Fil: Neher, Bárbara Daniela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Química de San Luis. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Química de San Luis; ArgentinaFil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Camiña, José Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Savio, Marianela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; Argentin

Exploiting the synergistic effect of concurrent data signals: Low-level fusion of liquid chromatographic with dual detection data

A low-level data fusion strategy was developed and implemented for data processing of second-order liquid chromatographic data with dual detection, i.e. absorbance and fluorescence monitoring. The synergistic effect of coupling individual information provided by two different detectors was evaluated by analyzing the results gathered after the application of a series of data preprocessing steps and chemometric resolution. The chemometric modeling involved data analysis by MCR-ALS, PARAFAC and N-PLS. Their ability to handle the new data block was assessed through the estimation of the analytical figures of merits achieved in the prediction of a validation set containing fifteen fluorescent and non-fluorescent veterinary active ingredients that can be found in poultry litter. Eventually, the feasibility of the application of the fusion strategy to real poultry litter samples containing the studied compounds was verified.Fil: Teglia, Carla Mariela. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Azcarate, Silvana Mariela. Universidad Nacional de La Pampa; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Alcaraz, Mirta Raquel. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Goicoechea, Hector Casimiro. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; ArgentinaFil: Culzoni, Maria Julia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas; Argentin

Data handling in data fusion: Methodologies and applications

The use of data fusion methodologies has increased at the same rhythm as the capability of modern analytical laboratories of measuring sample from multiple sources. Almost all data fusion strategies can be grouped into three levels, they fuse the data differently with the sole aim of obtaining a better response (qualitative or quantitative) than that obtained by the instruments individually. One of the major key points for the data fusion methodologies to succeed is the understanding of the data structure obtained from a particular instrument. This point is not exhaustively commented in the literature focused on data fusion, sometimes paying too much attention to the algorithms instead. This manuscript explains data fusion from the structure of the different data obtained by different analytical platforms. Special attention will be given to the nature of the data and the relationships between the samples and the variables, as well as within the variables.Fil: Azcarate, Silvana Mariela. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Ciencias de la Tierra y Ambientales de La Pampa. Universidad Nacional de La Pampa. Facultad de Ciencias Exactas y Naturales. Instituto de Ciencias de la Tierra y Ambientales de La Pampa; ArgentinaFil: Ríos Reina, Rocío. Universidad Pablo de Olavide.; EspañaFil: Amigo, José M.. Universidad del País Vasco; EspañaFil: Goicoechea, Hector Casimiro. Universidad Nacional del Litoral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentin