https://hdl.handle.net/10259/4250 2026-05-24T16:57:19Z https://hdl.handle.net/10259/11285 Metodología de diseño de experimentos en Trabajos Fin de Grado, Trabajos Fin de Máster y Prácticum Herrero Gutiérrez, Ana; Reguera Alonso, Celia; Sanllorente Méndez, Silvia; Palmero Díaz, Susana; Ortiz Fernández, Mª Cruz; Sánchez Pastor, Mª Sagrario; Sarabia Peinador, Luis Antonio La metodología del diseño de experimentos proporciona herramientas conceptuales y metodológicas de gran utilidad para el desarrollo de Trabajos Fin de Grado y Trabajos Fin de Máster. En este trabajo se muestran algunos ejemplos de la aplicación de dicha metodología en los grados de Química y Ciencia y Tecnología de los Alimentos, así como en los másteres de Química Avanzada y Seguridad y Biotecnología Alimentaria, que se imparten actualmente en la Facultad de Ciencias de la Universidad de Burgos. 2022-03-01T00:00:00Z https://hdl.handle.net/10259/11251 Exploring Environmental Element Monitoring Data Using Chemometric Techniques: A Practical Case Study from the Tremiti Islands (Italy) Russo, Raffaele Emanuele; Fattobene, Martina; Zamponi, Silvia; Conti, Paolo; Herrero Gutiérrez, Ana; Berrettoni, Mario Environmental element monitoring is essential for assessing environmental quality, identifying pollution sources, evaluating ecological risks, and understanding long-term contamination trends. Modern monitoring campaigns routinely generate large volumes of complex data that require advanced analytical strategies. This study applied chemometric techniques to analyze elements and BVOCs (biogenic volatile organic compounds) measured from Posidonia oceanica and related environmental matrices (seawater, sediment, and rhizomes) during three sampling campaigns in the Tremiti Islands (Italy). Twenty-two trace elements were quantified, and BVOC profiles were obtained from the leaf samples. The dataset was analyzed using a combination of univariate visualizations, unsupervised and supervised multivariate techniques, and multi-way methods. PCA (Principal Component Analysis) and PLS-DA (Partial Least Squares-Discriminant Analysis) revealed distinct spatial (leaf section) and temporal (sampling period) trends, supported by consistent elemental markers. A low-level data fusion approach integrating BVOC and element data improved group discrimination and interpretability. PARAFAC (PARAllel FACtor analysis) applied to a three-way array successfully separated background trends from meaningful compositional changes, uncovering latent structures across chemical, spatial, and temporal dimensions. This work illustrates the usefulness of chemometrics in environmental monitoring and the effectiveness of combining multivariate tools and data fusion to improve the interpretability of complex environmental datasets. The methodology used in this study is fully generalizable and applicable to other environmental multi-way datasets. 2026-01-01T00:00:00Z https://hdl.handle.net/10259/10860 Design of Experiments Approach for Efficient Heavy Metals Stabilization Using Metakaolin-Based Geopolymers Russo, Raffaele Emanuele; Santoni, Elisa; Fattobene, Martina; Giovini, Mattia; Genua, Francesco; Leonelli, Cristina; Lancellotti, Isabella; Herrero Gutiérrez, Ana; Berrettoni, Mario Alkali-activated aluminosilicate matrices are increasingly studied for their ability to stabilize hazardous metal contaminants via alkali activation at room temperature. In this study, metakaolin-based geopolymers were used to immobilize chromium and nickel salts, with systematic variation of key synthesis parameters, Na/Al molar ratio, metal concentration, anion type, and alkaline solution aging time, which have not been previously studied. A Design of Experiments approach was employed to study the effect of factors on metal leaching behavior and to better understand the underlying immobilization mechanisms. The analysis revealed that higher Na/Al ratios significantly enhance geopolymerization and reduce metal release, as supported by FTIR spectral shifts and decreased shoulder intensity. Notably, aging time had an influence on chromium behavior due to its effect on early silicate network formation, which can hinder the incorporation of chromium species. All tested formulations achieved metal immobilization rates of 98.8% or higher for both chromium and nickel. Overall, this study advances our understanding of geopolymer-based heavy metal immobilization. 2025-08-01T00:00:00Z https://hdl.handle.net/10259/10774 Influence of a Measurement Procedure and Evaluation of Transflectance Sensing System for Quantifying Sunflower Oil Adulterations in Olive Oil. A Proof of Concept Castro Reigía, David; Sierra, M.; García, I.; Sanllorente Méndez, Silvia; Sarabia Peinador, Luis Antonio; Ortiz Fernández, Mª Cruz The development of NIR instruments and/or their modification to adapt the measurements for each problem and improve its performance are crucial steps for the optimal measurement procedures. In this work, it is presented the development of an accessory for cuvettes designed to have the possibility to collect NIR spectra in transflectance mode. In that sense, it is aimed to investigate how different factors in the measurement procedure using this accessory influence both the NIR spectra and the subsequent calibration models for detecting adulterations with sunflower oil in olive oil. The purpose is to show how a proof of concept can be developed using chemometric tools. For that, every measurement condition influencing the spectra was evaluated with ASCA, visualizing how the use of different NIR devices, the sensor arrangement regarding the cuvette, the activation of the internal compensation system of temperature of the sensor, or the concentration levels of the adulterant affected the resulting spectra. Afterwards, every possible combination of the factors was explored through eight different PLS calibration models and their validation to examine if the factors also influenced the calibration models built for quantifying the sunflower oil present in the olive oil. It was found that not only were all factors significant regarding NIR measurements but also when quantifying adulterants. The best results of this proof of concept were obtained by arranging the sensor in a horizontal disposition regarding the cuvette and activating the internal compensation system of temperature. The capability of detection of the method for the particular oils used was 1.4% for probabilities of false positive and false negative of 0.05. 2025-08-01T00:00:00Z