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The impact of 316L stainless steel discolouration on chloride induced pitting corrosion was quantified. Several degrees of discolouration were produces by chemical passivation, simulated rouging or anodic polarization. Discolouration was characterized by spectral analysis in the visible and NIR range (400-1000 nm). Pitting corrosion resistance was quantified by pitting potential measurements. The spectra were used to indicate whether pitting or transpassive behaviour would occur using chemometric classification techniques with 88% accuracy. In addition, pitting potentials were predicted combining chemometrics and survival analysis techniques with a 90 mV RMS error in cross-validation. XPS analysis linked pitting resistance with the Cr/Fe balance. • 316L surface discolouration can be quantified by Vis-NIR spectral measurements. • The occurrence of pitting was predicted by application of chemometric classification. • The pitting potential was predicted by application of chemometric survival analysis. • Transpassive outcomes are included by combining chemometric and survival regression. [ABSTRACT FROM AUTHOR]

[Display omitted] • The principles of four methods for food quality analysis are discussed. • Different MVDA methods are illustrated on a common data set as an example-based review. • The most suitable MVDA method depends on the nature of the data set and the objective of the research. • The potential of more advanced multivariate methods should be further explored. These days, large multivariate data sets are common in the food research area. This is not surprising as food quality, which is important for consumers, and its changes are the result of a complex interplay of multiple compounds and reactions. In order to comprehensively extract information from these data sets, proper data analysis tools should be applied. The application of multivariate data analysis (MVDA) is therefore highly recommended. However, at present the use of MVDA for food quality investigations is not yet fully explored. This paper focusses on a number of MVDA methods (PCA (Principal Component Analysis), PLS (Partial Least Squares Regression), PARAFAC (Parallel Factor Analysis) and ASCA (ANOVA Simultaneous Component Analysis)) useful for food quality investigations. The terminology, main steps and the theoretical basis of each method will be explained. As this is an example-based review, each method was applied on the same experimental data set to give the reader an idea about each selected MVDA method and to make a comparison between the outcomes. Numerous MVDA methods are available in literature. Which method to select depends on the data set and objective. PCA should be the first choice for data exploration of two-dimensional data. For predictive purposes, PLS is the most appropriate method. Given an underlying experimental design, ASCA takes into account both the relation between the different variables and the design factors. In case of a multi-way data set, PARAFAC can be used for data exploration. While these methods have already proven their value in research, there is a need to further explore their potential to investigate the complex interplay of compounds and reactions contributing to food quality. With this work we would like to encourage food scientists with no or limited knowledge of MVDA to get some first insights into the selected methods. [ABSTRACT FROM AUTHOR]

Abstract: In this paper, an experiment of using a hyperspectral imaging system for bruise detection on ‘Golden Delicious’ apples is reported. The hyperspectral imaging system was built in the wavelength region between 400 and 1000nm. Chemometric tools such as PCA and PLSDA were used to extract and summarize the spectral information from the hyperspectral images. Image processing methods made it possible to segment the region-of-interest according to the spatial features. Classification algorithms based on PCA and PLSDA results were developed, respectively. Their performance with respect to the classification accuracy and feasibility to implement on-line sorting were compared. The chemometric tools are able to extract and summarize the pixel-based information, while the image processing methods provide region-based analysis to efficiently segment differences of the apple surface. This combination of image processing techniques and chemometric tools provides a very promising approach for studying the quality of apples. [Copyright &y& Elsevier]

Spectral data from multiple sources can be integrated into multi-block fusion chemometric models, such as sequentially orthogonalized partial-least squares (SO-PLS), to improve the prediction of sample quality features. Pre-processing techniques are often applied to mitigate extraneous variability, unrelated to the response variables. However, the selection of suitable pre-processing methods and identification of informative data blocks becomes increasingly complex and time-consuming when dealing with a large number of blocks. The problem addressed in this work is the efficient pre-processing, selection, and ordering of data blocks for targeted applications in SO-PLS. We introduce the PROSAC–SO–PLS methodology, which employs pre-processing ensembles with response-oriented sequential alternation calibration (PROSAC). This approach identifies the best pre-processed data blocks and their sequential order for specific SO-PLS applications. The method uses a stepwise forward selection strategy, facilitated by the rapid Gram-Schmidt process, to prioritize blocks based on their effectiveness in minimizing prediction error, as indicated by the lowest prediction residuals. To validate the efficacy of our approach, we showcase the outcomes of three empirical near-infrared (NIR) datasets. Comparative analyses were performed against partial-least-squares (PLS) regressions on single-block pre-processed datasets and a methodology relying solely on PROSAC. The PROSAC–SO–PLS approach consistently outperformed these methods, yielding significantly lower prediction errors. This has been evidenced by a reduction in the root-mean-squared error of prediction (RMSEP) ranging from 5 to 25 % across seven out of the eight response variables analyzed. The PROSAC–SO–PLS methodology offers a versatile and efficient technique for ensemble pre-processing in NIR data modeling. It enables the use of SO-PLS minimizing concerns about pre-processing sequence or block order and effectively manages a large number of data blocks. This innovation significantly streamlines the data pre-processing and model-building processes, enhancing the accuracy and efficiency of chemometric models. Summary of the PROSAC–SO–PLS methodology applied to one of the response variables (protein) of the miniS-milk dataset, which is one of the three datasets presented in this study. In this specific case, multiple blocks of spectral data derived from multiple miniature spectrometers measuring the same milk samples simultaneously are subjected to an ensemble of pre-processing techniques within the PROSAC framework. The five most variance-explaining blocks identified by PROSAC are subsequently utilized as input variables for SO-PLS, facilitating the construction of a model that optimizes block utilization for predicting the protein content in milk, with protein content reference values obtained from laboratory analyses. [Display omitted] • PROSAC and SO-PLS are combined for improved multi-block data fusion. • PROSAC streamlines SO-PLS by easing pre-processing and block order concerns. • PROSAC–SO–PLS effectively manages a large number of input data blocks. • PROSAC–SO–PLS is tested on three NIR datasets, surpassing existing state-of-art. • PROSAC–SO–PLS reduces prediction errors by 5–25 % for the evaluated NIR datasets. [ABSTRACT FROM AUTHOR]

Incorporating monitoring and forecasting technologies has the potential to enhance the different aspects of winemaking. By monitoring certain chemical parameters, it is possible to evaluate the progress of the fermentation and phenolic extraction, while also detecting deviations from expected behaviour. This study aims to investigate the development of a rapid forecasting method and different strategies to improve the accuracy of process monitoring. The first part involves the introduction of partial least squares (PLS) calibration models able to forecast the trajectories of phenolic extraction during fermentation using grape extract spectra. Additionally, novel methods for reoptimizing calibration models are proposed, with the intention of increasing the prediction accuracy. Whilst this method is transferable to PLS models, principal component regression (PCR) models were used instead as a more simplistic way to test the new methods. First, dynamic PCR linear regression coefficients were adapted over time to capture the compound evolution in the wine matrix. Secondly, PCR calibration models were reoptimized using interpolated spectral and reference data. The forecasting PLS calibration models have shown promising results for total anthocyanin content (mg/L), colour density, polymeric pigments (mg/L), MCP tannins (mg/L), and total phenolic index with overall R2 values on the validation set above 0.6, and low RSMEV values. Using interpolated data to re-optimise models was found to be more effective than global models or those using the calculated regression coefficients methods for predicting the concentration of a particular compound at a certain time point. While R2 values are suboptimal for all considered PCR models, in 72% of the cases analysed, the interpolation method for re-optimisation showed RMSEV values between 6% and 83% lower than those reported for a more traditional PCR model and other re-optimisation strategies. Interpolated models have shown consistency in predicting values, along with good performance metrics, indicating that they could be applied to samples for which calibration models do not exist. • This study uses grape extracts spectral data to predict wine phenolic content. • Time-specific calibration models were optimised to increase prediction accuracy. • Acceptable R2 and RMSEP for phenolic prediction in fermentation were obtained. • Using interpolated data to re-optimise models was found to be effective. [ABSTRACT FROM AUTHOR]

Temperature fluctuation commonly occurs in the cold chain leading to complete or partial thawing and refreezing of frozen products resulting in a multifrozen product. Such oscillation of temperature could cause significant quality reduction compared to single frozen products. This study was designed to differentiate frozen Atlantic salmon fillets based on the level of temperature fluctuation. Near‐infrared spectroscopy (NIRS) coupled with chemometrics was used to classify the frozen fillets stored at no fluctuation (NF), low fluctuation (LF), high fluctuation (HF), and very high fluctuation (VF) temperature. Using spectral profiles obtained at both frozen and thawed states, fillets were classified based on the level of temperature fluctuation by partial least squares discriminant analysis (PLS‐DA). The thawed samples showed better classification accuracy (71%) than frozen samples (66%) in a four‐class model. Considering the small variation within the first two (NF, LF) and the last two (HF, VF) groups, a two‐class classification model was developed using thawed samples, and the obtained model correctly classified the two groups ([NF, LF] and [HF, VF]) with 100 % classification accuracy. Protein‐ and water‐related changes were found important to distinguish the fillets. Based on these findings, the four‐class prediction model is found insufficient to be used for nondestructive determination of temperature history of frozen fillets. However, the two‐class prediction model with further external validation can be applied to determine the level of temperature fluctuation particularly using fillets scanned at thawed state. Practical Application: NIR spectroscopy can be used to evaluate the degree of temperature fluctuation and thus related quality loss throughout the logistics of frozen Atlantic salmon fillets. Researchers, food control authorities, and the retail industry could be the primary beneficiaries of this research output. [ABSTRACT FROM AUTHOR]

Abstract: In the presented research three measurement strategies of Fourier transform infrared (FT-IR) spectrometry (horizontal- and micro-attenuated total reflection (HATR and μATR, respectively) and a novel high throughput transmission (HTT)) in combination with extensive chemometric approach have been applied for analysis of beer. Fifty Belgian beer samples were analyzed: lager and white beers, dark and blonde ales, lambic and Trappist beers. Partial least square (PLS) regression was used for prediction of different physicochemical parameters of beer based on mid-IR data, modified with different spectral preprocessing and variable selection algorithms for higher prediction performance. It was found that HATR and μATR have the same prediction capability with a slight advantage of μATR and excellent correlations between spectra and reference values were demonstrated for original (R 2 0.95), apparent (R 2 0.89) and real (R 2 0.95) extracts, real and apparent degrees of fermentation (R 2 0.91 and 0.89), alcohol content (R 2 0.94) and energetic value (R 2 0.95). Good results (R 2 0.83) were obtained from the HTT experiments for prediction of real extract and allow measurement of large sample numbers in short time (1 sample/minute) with further potential increase in a sample throughput and has the possibility for automation. The obtained results indicate that mid-IR spectrometry in combination with advanced pre-processing and variable selection methods is a valuable analytical tool for high throughput measurement of beer quality attributes and thus has potential for use in product development and quality control. [Copyright &y& Elsevier]

The sugar profile of a syrup determines its suitability for use in different food applications. The traditional wet chemical method for sugar profile analysis is time-consuming, destructive, and requires several chemical reagents. Therefore, this study aimed to develop a rapid method for determining the concentration of the main sugars (glucose, maltose, maltotriose, and fructose) in tapioca syrups using NIR spectroscopy in the 12000–4000 cm−1 wavenumber region or 800–2500 nm wavelength range. As large spectral variation due to water and liquid glucose was observed, orthogonal projection (OP) was evaluated to reduce those effects. Results showed that for all sugars studied, orthogonal projection prior to partial least squares regression (PLSR) improved the prediction performance in terms of the root mean square error of prediction (RMSEP) by 5–47% and the coefficient of determination for prediction (R p 2) by 3–7%. The developed models had high R p 2 and low RMSEP values, which provides opportunities for industrial monitoring of the sugar profiles of tapioca syrup products. • NIR spectroscopy allows quantifying many sugars in tapioca syrups. • Interference removal by orthogonal projection enhances prediction of syrup sugars. • High-accuracy prediction models for the individual sugars were built by using PLSR. • Identification of important wavelengths for syrup sugar profiling was established. [ABSTRACT FROM AUTHOR]

Spectroscopy in the visible near-infrared spectral (Vis-NIRS) range combined with imaging techniques (hyperspectral imaging, HSI) allows assessment of chemical composition, texture, and meat structure. The use of HSI in the meat and food industry has observed a significant growth in the last decade, yet its use for assessment of meat it is not optimal yet. The application of HSI for assessment of meat is reviewed with focus on its ability to capture meat unique chemical and structural characteristics. While HSI is widely used for assessment of chemical composition, a limited number of evidences on its ability to handle the effect of different sources of variation on the assessment is found. The use of spatially resolved spectroscopy has been able to detect structural information related to animal background, muscle type, rigor process and ageing. Similarly the use of texture features seem to capture unique characteristics of meat. [ABSTRACT FROM AUTHOR]

Diabetes, a disorder in the control of blood-glucose levels, is one of the most serious metabolic diseases worldwide. Among the investigated technologies for continuous glucose monitoring (CGM), near-infrared spectroscopy (NIR) has received the most attention. There have been many attempts to develop NIR-based CGM systems with promising in-vitro results, but they lacked robustness for in-vivo use. We critically review the application of chemometrics for CGM and the research needed. Pre-processing and multivariate-calibration techniques, which allow exploiting expert knowledge on the potential interferences, are possible solutions. The combination and first overtone bands in the ranges 2050–2300 nm and 1500–1800 nm, respectively, are the most informative regions. We therefore recommended selecting the most informative variables and exploiting the available expert knowledge on known interferences in pre-processing or multivariate calibration to develop an NIR-based CGM sensor for in-vivo use. [ABSTRACT FROM AUTHOR]

The global citrus industry is continually confronted by new technological challenges to meet the ever-increasing consumer awareness and demand for quality-assured fruit. To face these challenges, recent trend in agribusiness is declining reliance on subjective assessment of quality and increasing adoption of objective, quantitative and non-destructive techniques of quality assessment. Non-destructive instrument-based methods are preferred to destructive techniques because they allow the measurement and analysis of individual fruit, reduce waste and permit repeated measures on the same item over time. A wide range of objective instruments for sensing and measuring the quality attributes of fresh produce have been reported. Among non-destructive quality assessment techniques, near-infrared (NIR) spectroscopy (NIRS) is arguably the most advanced with regard to instrumentation, applications, accessories and chemometric software packages. This paper reviews research progress on NIRS applications in internal and external quality measurement of citrus fruit, including the selection of NIR characteristics for spectra capture, analysis and interpretation. A brief overview on the fundamental theory, history, chemometrics of NIRS including spectral pre-processing methods, model calibration, validation and robustness is included. Finally, future prospects for NIRS-based imaging systems such as multispectral and hyperspectral imaging as well as optical coherence tomography as potential non-destructive techniques for citrus quality assessment are explored. [ABSTRACT FROM AUTHOR]

Abstract: An overview is given of near infrared (NIR) spectroscopy for use in measuring quality attributes of horticultural produce. Different spectrophotometer designs and measurement principles are compared, and novel techniques, such as time and spatially resolved spectroscopy for the estimation of light absorption and scattering properties of vegetable tissue, as well as NIR multi- and hyperspectral imaging techniques are reviewed. Special attention is paid to recent developments in portable systems. Chemometrics is an essential part of NIR spectroscopy, and the available preprocessing and regression techniques, including nonlinear ones, such as kernel-based methods, are discussed. Robustness issues due to orchard and species effects and fluctuating temperatures are addressed. The problem of calibration transfer from one spectrophotometer to another is introduced, as well as techniques for calibration transfer. Most applications of NIR spectroscopy have focussed on the nondestructive measurement of soluble solids content of fruit where typically a root mean square error of prediction of 1° Brix can be achieved, but also other applications involving texture, dry matter, acidity or disorders of fruit and vegetables have been reported. Areas where more research is required are identified. [Copyright &y& Elsevier]