Spectral knowledge-based regression for laser-induced breakdown spectroscopy quantitative analysis

Pharmacokinetic-Pharmacodynamic Modeling and Simulation

Laser-induced breakdown spectroscopy (LIBS) has played a critical role in Mars exploration missions, substantially contributing to the geochemical analysis of Martian surface substances. However, the complex nonlinearity of LIBS processes can considerably limit the quantification accuracy of conventional LIBS chemometric methods. Hence chemometrics based on artificial neural network (ANN) algorithms have become increasingly popular in LIBS analysis due to their extraordinary ability in nonlinear feature modeling. The hidden layer activation functions are key to ANN model performance, yet common activation functions usually suffer from problems such as gradient vanishing (e.g., Sigmoid and Tanh) and dying neurons (e.g., ReLU). In this study, we propose a novel LIBS quantification method, named the Bayesian optimization-based tunable Softplus backpropagation neural network (BOTS-BPNN). Based on a dataset comprising 1800 LIBS spectra collected by a laboratory duplicate of the MarSCoDe instrument onboard the Zhurong Mars rover, we have revealed that a BPNN model adopting a tunable Softplus activation function can achieve higher prediction accuracy than BPNN models adopting other common activation functions if the tunable Softplus parameter β is properly selected. Moreover, the way to find the proper β value has also been investigated. We demonstrate that the Bayesian optimization method surpasses the traditional grid search method regarding both performance and efficiency. The BOTS-BPNN model also shows superior performance over other common machine learning models like random forest (RF). This work indicates the potential of BOTS-BPNN as an effective chemometric method for analyzing Mars in situ LIBS data and sheds light on the use of chemometrics for data analysis in future planetary explorations.

Estimation of high-spatial resolution clear-sky longwave downward and net radiation over land surfaces from MODIS data

Application of elastic net in quantitative analysis of major elements using Martian laser-induced breakdown spectroscopy datasets

Implied volatility is (almost) past-dependent: Linear vs non-linear models

The pharmacokinetic parameters were estimated and the pharmacokinetic models of aprindine were evaluated in patients. Two pharmacokinetic models were used, comprising a linear elimination model and a non-linear elimination model, both one-compartment models in which first-order absorption is assumed. Twenty-two serum levels of patients in terms of TDM were measured and the pharmacokinetic parameters were estimated using the simple pool method. The pharmacokinetic parameters estimated using a linear model were ka= 0.244 (hr-1), ke=0.020 (hr-1) and Vd=1.778 (1/kg), while those using a non-linear model were ka=0.666 (hr-1), Km=2.022 (μg/ml), Vmax=0.106 (mg/hr/kg) and Vd=2.754 (1/kg).The non-linear model was more suitable than the linear model for the AIC (linear model:-12.59, non-linear model:-19.61). The parameters estimated using the non-linear model were therefore more accurate and were found to have a smaller bias than those estimated using the linear model.

Extraction of battery parameters using a multi-objective genetic algorithm with a non-linear circuit model

Purpose: To assess the impact of using breathing adapted radiotherapy on contralateral breast (CB) dose, to relate the thorax shape with the dose to the organs at risk (OARs) and to predict the risk for induced malignancies in CB using linear and non-linear models, following tangential irradiation of breast. Material and methods. Sixteen patients with stage I-II breast cancer treatment planned with tangential fields using deep inspiration breath hold (DIBH) and free breathing (FB) techniques were included in this analysis. The dose results mainly based on DVH analysis were compared. Four parameters were defined to describe thoracic shape. Excess relative risk (ERR) for cancer induction in CB, employing linear and non-linear models was calculated. Results. Average CB volumes exposed to a dose of 1 Gy is 1.3 times higher in DIBH plans than in FB plans. No significant difference in average V3Gy and V5Gy for DIBH and FB plans is observed. The average mean CB dose for DIBH and FB plans is 0.33 and 0.28 Gy, respectively. No correlation between thorax shape parameters and mean OARs dose is observed. The estimated average mean ERR with linear model is lower in FB plans (0.12) than for the DIBH plans (0.14). The estimated ERR with non-linear model is 0.14 for DIBH plans and 0.15 for FB plans. Conclusion. No significant difference in CB dose between DIBH and FB plans is observed. The four thorax shape parameters defined in this study can not be related to the dose at OARs using DIBH and FB radiation techniques. The ERR estimates for secondary CB cancer are nearly the same for FB and DIBH planning when using a linear and non-linear risk prediction models.

In this chapter we consider dependent data but move from the linear models of Chap.8 to general regression models. As in Chap.6, we consider generalized linear models (GLMs) and, more briefly, nonlinear models. We first give an outline of this chapter. In Sect.9.2 we describe three motivating datasets to which we return throughout the chapter. The GLMs discussed in Sect.6.3 can be extended to incorporate dependences in observations on the same unit; as with the linear model, an obvious way to carry out modeling in this case is to introduce unit-specific random effects. Within a GLM a natural approach is for these random effects to be included on the linear predictor scale. The resultant conditional models are known as generalized linear mixed models (GLMMs), and these are introduced in Sect.9.3. In Sects.9.4 and9.5 we describe likelihood and conditional likelihood methods of estimation, with Sect.9.6 devoted to a Bayesian treatment. Section9.7 illustrates some of the flexibility of GLMMs by describing and applying a particular model for spatial dependence. An alternative random effects specification, based on conjugacy, is described in Sect.9.8. An important approach to the modeling and analysis of dependent data that is philosophically different from the random effects formulation is via marginal models and generalized estimating equations (GEE), and these are the subject of Sect.9.9. In Sect.9.10, a second GEE approach is described in which the estimating equations for the mean are supplemented with a second set for the variances/covariances. For GLMMs, extra care must be taken with parameter interpretation, and Sect.9.11 discusses this issue, emphasizing how interpretation differs between conditional and marginal models. In PartII of the book, which focused on independent data, Chap.7 was devoted to models for binary data. For dependent data, models binary data are less well developed, and so we do not devote a complete chapter to their description. However, Sect.9.12 introduces the modeling of dependent binary data, and, subsequently, Sects.9.13 and 9.14 describe conditional (mixed) and marginal models for binary data. Section 9.15 considers how nonlinear models, as defined in Sect.6.10, can be extended to the dependent data case. For such models, many applications concentrate on inference for units, and so the introduction of random effects is again suggested. We refer to the resultant class of models as nonlinear mixed models (NLMMs). Section9.16 considers issues related to the parameterization of the nonlinear model. Inference for nonlinear mixed models via likelihood and Bayes approaches is covered in Sects.9.17 and9.18, while GEE is briefly considered in Sect.9.19. The assessment of assumptions for general regression models is described in Sect.9.20, with concluding comments contained in Sect.9.21. Additional references appear in Sect.9.22.

Population pharmacokinetic study of tacrolimus in pediatric patients with primary nephrotic syndrome: A comparison of linear and nonlinear Michaelis–Menten pharmacokinetic model

The feasibility of in situ quantitative multielemental analysis and production failures detection by laser induced breakdown spectroscopy (LIBS) has been demonstrated during direct energy deposition process in additive manufacturing. Compact LIBS probe was developed and equipped with the laser cladding head installed at industrial robot for real-time chemical quantitative analysis of key components (Ni, W) during the synthesis of high wear resistant coatings of nickel alloy reinforced with tungsten carbide particles. Owing to non-uniform distribution of tungsten carbide grains in the upper surface layer the only acceptable choice for LIBS sampling was made to the melt pool at growing clad. Laser ablation at powder particles above melt pool was insignificant for LIBS plasma properties due to low intensity and low probability of plasma breakdown at powder particles. No impact of LIBS sampling on cladding process and clad properties was observed according to optical and scanning electron microscopies. The feasibility of in situ LIBS quantitative elemental analysis of key components (tungsten and nickel) has been demonstrated during the cladding process. LIBS analysis results were in good agreement with offline measurements by electron energy dispersive X-ray spectroscopy and X-ray fluorescence spectroscopy. Finally, LIBS technique was demonstrated to be a good tool for real-time detection of cladding process failures (poor laser beam quality, undesirable variation of components concentrations).

In this work, a nonlinear model is developed to simulate the respiratory system of neonatal infants. The nonlinear model is based on a model proposed by other researchers, but with varying parameters based on the oxygen saturation output [1]. The nonlinear model response is compared to the response of a linearized model given small and large step inputs. For small step sizes, the nonlinear and linear models responses are nearly identical. For larger step sizes, the nonlinear model has a higher steady state response. The linear and nonlinear models are also compared to clinical data taken from a bedside monitor. An error model is also developed given known ranges for model parameter variations. Since the varying parameters change performance, a robust controller is designed using the error model and performance specifications using a μ-synthesis optimization. The controller is shown to have robust stability and performance.

With the development of miniaturized Laser-induced breakdown spectroscopy (LIBS) instruments, the desire for accuracy and stability of quantitative analysis of portable LIBS systems is growing. In this research, a hybrid deep learning model of a convolutional block attention module combined with a convolutional neural network and a long short-term memory (CBAM-CNN-LSTM) was for the first time used for quantitative analysis in a LIBS system with a portable spectrometer. Among them, the spectra collected by LIBS were in the form of the image, the CNN module was responsible for feature extraction of image spectra, mining deep features through the CBAM, and the simultaneous accurate quantitative analysis of Ca, Mg, Na and Ba was realized by the LSTM module. Meanwhile, a linear regression (LR), a CNN and a CNN-LSTM model were compared to the CBAM-CNN-LSTM model. The results showed that the performance of this model was much better than the LR model. More importantly, compared to CNN and CNN-LSTM, the average relative error of CBAM-CNN-LSTM was reduced by 80.5% and 68.1%, the average root mean square error was reduced by 56.7% and 53.4%, and the average stability was increased by 62.3% and 58.8%, respectively. In addition, the feature visualization results of CNN-LSTM and CBAM-CNN-LSTM displayed that CBAM can more effectively extract the features of characteristic peaks of corresponding elements and suppress the irrelative features. It indicated that the model can achieve an accurate and stable quantitative analysis of LIBS, which has the potential to be applied in the in-site analysis.

Information on particulate matter forecast is significant as it allows residents to manage its undesirable effects. For the purpose of predicting PM10 concentration in the air of Tehran, various models were used, including (i) a linear model (multiple liner regression, MLR), (ii) two hybrid models (Adaptive Neuro-Fuzzy Inference System, ANFIS as well as ensemble empirical mode decomposition and general regression neural network, EEMD-GRNN), and (iii) a nonlinear model (multi-layer perceptron, MLP). The output variable in these models was the measure of suspended particles of PM10 while the predictor variables were the information on air quality which consisted of CO, NO2, O3, PM10 of the previous day, PM2.5, and SO2 as well as meteorological data which included average atmospheric pressure (AP), average maximum temperature (Max T), average minimum temperature (Min T), daily relative humidity level of the air (RH), daily total precipitation (TP), and daily wind speed (WS) for the year 2016 in Tehran. Analysis of the data revealed that in comparison with the results of MLR and MLP, ANFIS obtained the most accurate output (R2 = 0.97, root mean square error (RMSE) = 1.0713, and mean absolute error (MAE) = 0.6111) for the training phase and (R2 = 0.89, RMSE = 3.6165, and MAE = 2.8993) the testing phase. However, the hybrid models which were used in the current study had almost similar prediction results. As it can be concluded, in comparison with linear and nonlinear models, hybrid models turn out to have higher accuracy in predicting PM10 concentration.

Temperature-dependent development of pale damsel bug, Nabis capsiformis Geramer (hemiptera: nabidae) using linear and non-linear models