Search Results (4)

Liquor has a complex system with high dimensional components. The trace components in liquor are varied and have low content and complex coordination relationships. This study aimed to solve the problem of reliance on smell and taste. Based on the characteristics of near-infrared spectrum response to hydrogen-containing groups, qualitative analysis was carried out in combination with machine learning technology. Firstly, an iterative adaptive weighted penalized least squares algorithm with spectral peak discrimination was used for baseline correction to effectively retain useful information in the feature absorption peaks. Then, the convolution smoothing algorithm was used to filter the noise, and the spectral curve smoothness was adjusted using the convolution window width. The near-infrared spectrum has a high dimension. Monte Carlo random sampling combined with an improved competitive adaptive reweighting method was used to evaluate the importance of spectral sampling points. According to the importance coefficient, the dimension of the spectral data set was optimized by using an exponential attenuation function through an iterative operation, and the data set with the smallest root-mean-square error was taken as the characteristic spectrum. The nonlinear separability of characteristic spectra was further improved by kernel principal component analysis. Finally, a liquor quality recognition model based on principal component analysis was established by using the hierarchical multiclass support vector machine method. Our key findings revealed that the prediction accuracy of the model reached 96.87% when the number of principal components was 5–12, with more than 95% of the characteristic information retained. These results demonstrated that this rapid nondestructive testing method resolved the challenge posed by relying on subjective sensory evaluation for liquor analysis. The findings provide a reliable analytical approach for studying substances with high-dimensional component characteristics. Full article

The dust from pulverized coal weakens the acquired signal and increases the analysis difficulty for the quantitative analysis of the carbon content of pulverized coal when using laser-induced breakdown spectroscopy (LIBS). Moreover, there is a serious matrix effect and a self-absorption phenomenon. To improve the analysis accuracy, the DSC-PLS (double spectral correction-partial-least-squares) method was proposed to predict the carbon content of pulverized coal. Initially, the LIBS signal was corrected twice using P-operation-assisted adaptive iterative-weighted penalized-least-squares (P-airPLS), plasma temperature compensation, and spectral normalization algorithms. The goodness of fit of the carbon element was improved from nonlinearity to above 0.948. The modified signal was then used to establish DCS-PLS models for predicting unknown samples. In comparison to the conventional PLS model, the DSC-PLS method proposed in this paper significantly improves the ability to predict carbon content. The prediction error of the developed method was dropped from an average of 4.66% to about 0.41%, with the goodness of fit R² of around 0.991. Full article

The Research Octane Number (RON) is a key quality parameter for gasoline, obtained offline through complex, time-consuming, and expensive standard methods. Measurements are usually only available a few times per week and after long delays, making process control very challenging. Therefore, alternative methods have been proposed to predict RON from readily available data. In this work, we report the development of inferential models for predicting RON from process data collected in a real catalytic reforming process. Data resolution and synchronization were explicitly considered during the modelling stage, where 20 predictive linear and non-linear machine learning models were assessed and compared using a robust Monte Carlo double cross-validation approach. The workflow also handles outliers, missing data, multirate and multiresolution observations, and processes dynamics, among other features. Low RMSE were obtained under testing conditions (close to 0.5), with the best methods belonging to the class of penalized regression methods and partial least squares. The developed models allow for improved management of the operational conditions necessary to achieve the target RON, including a more effective use of the heating utilities, which improves process efficiency while reducing costs and emissions. Full article

Multivariate nonlinear mixed-effects models (MNLMM) have received increasing use due to their flexibility for analyzing multi-outcome longitudinal data following possibly nonlinear profiles. This paper presents and compares five different iterative algorithms for maximum likelihood estimation of the MNLMM. These algorithmic schemes include the penalized nonlinear least squares coupled to the multivariate linear mixed-effects (PNLS-MLME) procedure, Laplacian approximation, the pseudo-data expectation conditional maximization (ECM) algorithm, the Monte Carlo EM algorithm and the importance sampling EM algorithm. When fitting the MNLMM, it is rather difficult to exactly evaluate the observed log-likelihood function in a closed-form expression, because it involves complicated multiple integrals. To address this issue, the corresponding approximations of the observed log-likelihood function under the five algorithms are presented. An expected information matrix of parameters is also provided to calculate the standard errors of model parameters. A comparison of computational performances is investigated through simulation and a real data example from an AIDS clinical study. Full article