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BACKGROUND: 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. RESULTS: 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. SIGNIFICANCE: 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.
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Long-term studies have shown a bias drift over time in the prediction performance of near-infrared spectroscopy measurement systems. This bias drift generally requires extra laboratory reference measurements to detect and correct for this bias. Since these reference measurements are expensive and time consuming, there is a need for advanced methodologies for bias drift monitoring and correction without the need for taking extra samples. In this study, we propose and validate a method to monitor the bias drift and two methods to tackle it. The first method requires no extra measurements and uses a modified version of Partial Least Squares Regression to estimate and correct the bias. This method is based on the assumption that the mean concentration of the predicted component remains constant over time. The second method uses regular bulk milk measurements as a reference for bias correction. This method compares the measured concentrations of the bulk milk to the volume-weighted average concentrations of individual milk samples predicted by the sensor. Any difference between the actual and calculated bulk milk composition is then used to perform a bias correction on the predictions by the sensor system. The effectiveness of these methods to improve the component prediction was evaluated on data originating from a custom-built sensor that automatically measures the NIR reflectance and transmittance spectra of raw milk on the farm. We evaluate the practical use case where models for predicting the milk composition are trained upon installation of the sensor at the farm, and later used to predict the composition of subsequent samples over a period of more than 6 months. The effectiveness of the fully unsupervised method was confirmed when the mean concentration of the milk samples remained constant, while the effectiveness reduced when this was not the case. The bulk milk correction method was effective when all relevant samples for the component were measured by the sensor and included in the analyzed bulk milk, but is less effective when samples included in the bulk which are not measured by the sensor system. When the necessary conditions are met, these methods can be used to extend the lifetime of deployed prediction models by significantly reducing the bias on the predicted values.
Asunto(s)
Leche , Espectroscopía Infrarroja Corta , Leche/química , Espectroscopía Infrarroja Corta/métodos , Animales , Análisis de los Mínimos Cuadrados , Granjas , Bovinos , SesgoRESUMEN
Monitoring of milk composition can support several dimensions of dairy management such as identification of the health status of individual dairy cows and the safeguarding of dairy quality. The quantification of milk composition has been traditionally executed employing destructive chemical or laboratory Fourier-transform infrared (FTIR) spectroscopy analyses which can incur high costs and prolonged waiting times for continuous monitoring. Therefore, modern technology for milk composition quantification relies on non-destructive near-infrared (NIR) spectroscopy which is not invasive and can be performed on-farm, in real-time. The current dataset contains NIR spectral measurements in transmittance mode in the wavelength range from 960 nm to 1690 nm of 1224 individual raw milk samples, collected on-farm over an eight-week span in 2017, at the experimental dairy farm of the province of Antwerp, 'Hooibeekhoeve' (Geel, Belgium). For these spectral measurements, laboratory reference values corresponding to the three main components of raw milk (fat, protein and lactose), urea and somatic cell count (SCC) are included. This data has been used to build multivariate calibration models to predict the three milk compounds, as well as develop strategies to monitor the prediction performance of the calibration models.
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Preventive healthcare has attracted much attention recently. Improving people's lifestyles and promoting a healthy diet and wellbeing are important, but the importance of work-related diseases should not be undermined. Musculoskeletal disorders (MSDs) are among the most common work-related health problems. Ergonomists already assess MSD risk factors and suggest changes in workplaces. However, existing methods are mainly based on visual observations, which have a relatively low reliability and cover only part of the workday. These suggestions concern the overall workplace and the organization of work, but rarely includes individuals' work techniques. In this work, we propose a precise and pervasive ergonomic platform for continuous risk assessment. The system collects data from wearable sensors, which are synchronized and processed by a mobile computing layer, from which exposure statistics and risk assessments may be drawn, and finally, are stored at the server layer for further analyses at both individual and group levels. The platform also enables continuous feedback to the worker to support behavioral changes. The deployed cloud platform in Amazon Web Services instances showed sufficient system flexibility to affordably fulfill requirements of small to medium enterprises, while it is expandable for larger corporations. The system usability scale of 76.6 indicates an acceptable grade of usability.