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- In-line monitoring of the coffee roasting process with near infrared spectroscopy: Measurement of sucrose and colourPublication . Santos, João Rodrigo; Viegas, Olga; Páscoa, Ricardo N. M. J.; Ferreira, Isabel M. P. L. V. O.; Rangel, António O. S. S.; Lopes, João AlmeidaIn this work, a real-time and in-situ analytical tool based on near infrared spectroscopy is proposed to predict two of the most relevant coffee parameters during the roasting process, sucrose and colour. The methodology was developed taking in consideration different coffee varieties (Arabica and Robusta), coffee origins (Brazil, East-Timor, India and Uganda) and roasting process procedures (slow and fast). All near infrared spectroscopy-based calibrations were developed resorting to partial least squares regression. The results proved the suitability of this methodology as demonstrated by rangeerror- ratio and coefficient of determination higher than 10 and 0.85 respectively, for all modelled parameters. The relationship between sucrose and colour development during the roasting process is further discussed, in light of designing in real-time coffee products with similar visual appearance and distinct organoleptic profile.
- Exploiting near infrared spectroscopy as an analytical tool for on-line monitoring of acidity during coffee roastingPublication . Santos, J. R.; Lopo, M.; Rangel, António O. S. S.; Lopes, J. A.This work focused on the monitoring during the roasting process of one of the main characteristics of coffee's organoleptic profile: acidity. Batches of Arabica and Robusta coffee varieties from different origins were roasted following different process conditions. Simultaneously, real-time on-line monitoring of the coffee roasting process was performed with near infrared spectroscopy (NIRS) using a diffuse reflectance probe. Spectral data were analysed with chemometric tools and acidity profiles were estimated directly from NIR spectra, revealing an encouraging agreement with values obtained with the reference analytical methodology. NIRS proved to be a reliable non-invasive technique for real-time monitoring of coffee roasting processes and may be used as an end-roasting signalizing tool. Furthermore, the approach presented also revealed good perspectives for the exploration of NIRS in the monitoring of other relevant compounds during coffee roasting.
- Fourier transform near-infrared spectroscopy application for sea salt quality evaluationPublication . Galvis-Sanchez, Andrea C.; Lopes, João Almeida; Delgadillo, Ivonne; Rangel, António O.S.S.Near-infrared (NIR) spectroscopy in diffuse reflectance mode was explored with the objective of discriminating sea salts according to their quality type (traditional salt vs "flower of salt") and geographical origin (Atlantic vs Mediterranean). Sea salts were also analyzed in terms of Ca2+, Mg2+, K+, alkalinity, and sulfate concentrations to support spectroscopic results. High concentrations of Mg2+ and K+ characterized Atlantic samples, while a high Ca2+ content was observed in traditional sea salts. A partial least-squares discriminant analysis model considering the 8500-7500 cm(-1) region permitted the discrimination of salts by quality types. The regions 4650-4350 and 5900-5500 cm(-1) allowed salts classification according to their geographical origin. It was possible to classify correctly 85.3 and 94.8% of the analyzed samples according to the salt type and to the geographical origin, respectively. These results demonstrated that NIR spectroscopy is a suitable and very efficient tool for sea salt quality evaluation.
- Sea saltPublication . Galvis-Sánchez, Andrea C.; Lopes, João Almeida; Delgadillo, Ivone; Rangel, António O. S. S.The geographical indication (GI) status links a product with the territory and with the biodiversity involved. Besides, the specific knowledge and cultural practices of a human group that permit transforming a resource into a useful good is protected under a GI designation. Traditional sea salt is a hand-harvested product originating exclusively from salt marshes from specific geographical regions. Once salt is harvested, no washing, artificial drying or addition of anti-caking agents are allowed; then, other salts associated with sodium chloride are also maintained. Two quality types of salt can be commercially considered: ‘flower of salt’ and salt, which have distinctive physico-chemical characteristics. The application of analytical methodologies such as atomic spectroscopy, molecular spectroscopy, separation techniques and flow injection systems coupled with chemometric tools can provide significant evidence of sea salt uniqueness, give precise and concise information and promote fair competition in the market, bringing benefits for the producers and consumers.
- Differentiation of Bacillus pumilus and Bacillus safensis Using MALDI-TOF-MSPublication . Branquinho, Raquel; Sousa, Clara; Lopes, João; Pintado, Manuela E.; Peixe, Luísa V.; Osório, HugoMatrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) despite being increasingly used as a method for microbial identification, still present limitations in which concerns the differentiation of closely related species. Bacillus pumillus and Bacillus safensis, are species of biotechnological and pharmaceutical significance, difficult to differentiate by conventional methodologies. In this study, using a well-characterized collection of B. pumillus and B. safensis isolates, we demonstrated the suitability of MALDI-TOF-MS combined with chemometrics to accurately and rapidly identify them. Moreover, characteristic species-specific ion masses were tentatively assigned, using UniProtKB/Swiss-Prot and UniProtKB/TrEMBL databases and primary literature. Delineation of B. pumilus (ions at m/z 5271 and 6122) and B. safensis (ions at m/z 5288, 5568 and 6413) species were supported by a congruent characteristic protein pattern. Moreover, using a chemometric approach, the score plot created by partial least square discriminant analysis (PLSDA) of mass spectra demonstrated the presence of two individualized clusters, each one enclosing isolates belonging to a species-specific spectral group. The generated pool of species-specific proteins comprised mostly ribosomal and SASPs proteins. Therefore, in B. pumilus the specific ion at m/z 5271 was associated with a small acid-soluble spore protein (SASP O) or with 50S protein L35, whereas in B. safensis specific ions at m/z 5288 and 5568 were associated with SASP J and P, respectively, and an ion at m/z 6413 with 50S protein L32. Thus, the resulting unique protein profile combined with chemometric analysis, proved to be valuable tools for B. pumilus and B. safensis discrimination, allowing their reliable, reproducible and rapid identification.
- Authenticity control of roasted coffee brands using near-infrared spectroscopyPublication . Sarraguça, Mafalda Cruz; Santos, João Rodrigo; Rangel, António O. S. S.; Lopes, João AlmeidaIn this work, a methodology based on near-infrared spectroscopy (NIRS) was exploited in order to discriminate between commercial coffee brands. The main advantages of this approach compared to other strategies (e.g., wet chemistry methods) are its lower cost, less labor, and lower time per analysis. Two commercial brands were discriminated among several others present in the Portuguese market. The chemometric method used to estimate discriminant models was partial least squares discriminant analysis (PLSDA). Results show that it is possible to discriminate coffee brands using this strategy with a correct classification of 100 %. The spectral region, more favorable to discrimination of roasted coffee brands, can be related with differences in the concentrations of compounds, such as, chlorogenic acid and sucrose, and also due to differences on lipid fraction. This methodology is adequate for field implementation, namely, adopting handheld NIRS instruments.
- Application of mid- and near-infrared spectroscopy for the control and chemical evaluation of brine solutions and traditional sea saltsPublication . Galvis-Sánchez, Andrea C.; Santos, Inês C.; Mesquita, Raquel B. R.; Lopes, João A.; Rangel, António O. S. S.; Delgadillo, IvonneMid- and near-infrared spectroscopy methodologies were explored for the analysis of brine solutions and traditional sea salt samples. Brine solutions from different salt pans, corresponding to different stages of sodium chloride crystallisation, were collected. A total of 61 dried and non-dried traditional sea salts were also analysed. Partial least squares regression with leave-one-out cross-validation strategy was applied for the calibration of inorganic constituents Ca2+, Mg2+ and K+, alkalinity as HCO (3) (-) , SO (4) (2-) , NO (2) (-) and NO (3) (-) and phosphate in brine solutions. Promising results were obtained with the near-infrared (NIR) methodology for brine solutions with coefficients of determination R (2) > 0.90 for Mg+2, K+, HCO (3) (-) and SO (4) (2-) . Using mid-infrared, the calibration for H2PO (4) (-) was R (2) = 0.85. In relation to the sea salt samples, the strategy adopted was the re-sampling based cross-validation using different spectral pre-processing treatments. In this case, the calibrations using the two IR methodologies fell bellow acceptable levels for the techniques; however, by comparing the R (2) coefficient, the results were slightly better when using the NIR spectra of dried sea samples. In general, these results open a new possibility for the IR applications and also bring an opportunity for continuing with the NIR characterization for dried sea salt samples.
- Evaluation of green coffee beans quality using near infrared spectroscopy: A quantitative approachPublication . Santos, João Rodrigo; Sarraguça, Mafalda C.; Rangel, António O.S.S.; Lopes, João A.Characterisation of coffee quality based on bean quality assessment is associated with the relative amount of defective beans among non-defective beans. It is therefore important to develop a methodology capable of identifying the presence of defective beans that enables a fast assessment of coffee grade and that can become an analytical tool to standardise coffee quality. In this work, a methodology for quality assessment of green coffee based on near infrared spectroscopy (NIRS) is proposed. NIRS is a green chemistry, low cost, fast response technique without the need of sample processing. The applicability of NIRS was evaluated for Arabica and Robusta varieties from different geographical locations. Partial least squares regression was used to relate the NIR spectrum to the mass fraction of defective and non-defective beans. Relative errors around 5% show that NIRS can be a valuable analytical tool to be used by coffee roasters, enabling a simple and quantitative evaluation of green coffee quality in a fast way.