Comparative Analysis: Machine Learning Algorithms for TOC Prediction in Pharmaceutical Water Treatment Systems

Abstract

Water quality is crucial in pharmaceutical production, where it serves as a solvent and raw material. Contamination with organic compounds poses a risk to product integrity and safety. TOC serves as a key indicator for assessing organic pollution levels in water. An increase in TOC signals potential issues with water treatment systems. Machine learning prediction of TOC values is essential for preemptive monitoring and maintenance. This study aimed to compare three different machine learning algorithms - Linear Regression (RL), Random Forest (RF), and multilayer perceptron (MLP) - for predicting Total Organic Carbon (TOC) in pharmaceutical water treatment systems. By utilizing a dataset covering various operational conditions of pharmaceutical water treatment systems, the research conducted a comprehensive analysis. Each algorithm underwent evaluation using performance metrics like coefficient of determination (R-squared), and prediction accuracy to assess their effectiveness in predicting TOC concentrations. A correlation coefficient approaching 1 (100%) signifies a strong relationship between model predictions and actual target values (accuracy prediction), while a smaller Mean Absolute Error (MAE) indicates higher accuracy in predicting target values. The study found that the results of the correlation coefficient in order from highest to lowest are the RF, MLP, and RL models with values of 95.04%, 93.11%, and 80.27%, respectively. Likewise, additional metrics for evaluation, including Root Mean Squared Error (RMSE), Mean Absolute Error (MAE), Relative Absolute Error (RAE) and Root Relative Squared Error (RRSE), exhibit a ranking from lowest to highest values across RF, MLP, and RL models. RF has a higher prediction accuracy of the TOC than other models (95%) and lowest MAE (3.9). This research offers valuable insights into utilizing machine learning algorithms for TOC prediction within pharmaceutical water treatment to make informed decisions, improving water treatment systems and overall product quality.