Abstract

In recent years, soft-sensors have been widely used for estimating product quality or other important variables when online analyzers are not available. In order to construct a highly accurate soft-sensor, appropriate data preprocessing is required. In particular, the selection of input variables or input features is one of the most important techniques for improving estimation performance. Fujiwara et al. proposed a variable selection method, in which variables are clustered into variable groups based on the correlation between variables by nearest correlation spectral clustering (NCSC), and each variable group is examined as to whether or not it should be used as input variables. This method is called NCSC-based variable selection (NCSC-VS). However, these NCSC-based methods have a lot of parameters to be tuned, and their joint optimization is burdensome. The present work proposes an effective input variable weighting method to be used instead of variable selection to conserve labor required for parameter tuning. The proposed method, referred to herein as NC-based variable weighting (NCVW), searches input variables that have the correlation with the output variable by using the NC method and calculates the correlation similarity between the input variables and output variable. The input variables are weighted based on the calculated correlation similarities, and the weighted input variables are used for model construction. There is only one parameter in the proposed NCVW since the NC method has one tuning parameter. Thus, it is easy for NCVW to develop a soft-sensor. The usefulness of the proposed NCVW is demonstrated through an application to calibration model design in a pharmaceutical process.

Highlights

  • It is important in terms of process safety and quality control to estimate product quality or other process variables, when online analyzers are not available

  • The proposed Nearest correlation (NC)-based variable weighting (NCVW) derives the variable weights on the basis of the correlation between the input variables and output variable by utilizing the NC method and builds a partial least squares (PLS) model from the weighted input variables

  • The performance of NCVW was evaluated through the case study of calibration model development of the pharmaceutical process

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Summary

Introduction

It is important in terms of process safety and quality control to estimate product quality or other process variables, when online analyzers are not available. There are three methodologies for constructing soft-sensors: (i) firstprincipal modeling based on physicochemical knowledge of processes, (ii) statistical modeling based on process data, and (iii) a combination of the two. We can utilize various machine learning techniques for soft-sensor development, partial least squares (PLS) is still widely used in chemometrics as well as soft-sensor design. This is because it is possible to construct an accurate linear regression model even when the multicollinearity problem occurs (Wold et al, 2001; Kano and Ogawa, 2010; Kano and Fujiwara, 2013)

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