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Prediction of the performance of pre-packed purification columns through machine learning.

ABSTRACT: Pre-packed columns have been increasingly used in process development and biomanufacturing thanks to their ease of use and consistency. Traditionally, packing quality is predicted through rate models, which require extensive calibration efforts through independent experiments to determine relevant mass transfer and kinetic rate constants. Here we propose machine learning as a complementary predictive tool for column performance. A machine learning algorithm, extreme gradient boosting, was applied to a large data set of packing quality (plate height and asymmetry) for pre-packed columns as a function of quantitative parameters (column length, column diameter, and particle size) and qualitative attributes (backbone and functional mode). The machine learning model offered excellent predictive capabilities for the plate height and the asymmetry (90 and 93%, respectively), with packing quality strongly influenced by backbone (∼70% relative importance) and functional mode (∼15% relative importance), well above all other quantitative column parameters. The results highlight the ability of machine learning to provide reliable predictions of column performance from simple, generic parameters, including strategic qualitative parameters such as backbone and functionality, usually excluded from quantitative considerations. Our results will guide further efforts in column optimization, for example, by focusing on improvements of backbone and functional mode to obtain optimized packings.

SUBMITTER: Jiang Q

PROVIDER: S-EPMC9310636 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Concrete-filled steel tubular (CFST) columns have extensive applications in structural engineering due to their exceptional load-bearing capability and ductility. However, existing design code standards often yield different design capacities for the same column properties, introducing uncertainty for engineering designers. Moreover, conventional regression analysis fails to accurately predict the intricate relationship between column properties and compressive strength. To address these issues, this study proposes the use of two machine learning (ML) models-Gaussian process regression (GPR) and symbolic regression (SR). These models accept a variety of input variables, encompassing geometric and material properties of stub CFST columns, to estimate their strength. An experimental database of 1316 specimens was compiled from various research papers, including circular, rectangular, and double-skin stub CFST columns. In addition, a dimensionless output variable, referred to as the strength index, is introduced to enhance model performance. To validate the efficiency of the introduced models, predictions from these models are compared with those from two established standard codes and various ML algorithms, including support vector regression optimized with particle swarm optimization (PSVR), artificial neural networks, XGBoost (XGB), CatBoost (CATB), Random Forest, and LightGBM models. Through performance metrics, the CATB, GPR, PSVR and XGB models emerge as the most accurate and reliable models from the evaluation results. In addition, simple and practical design equations for the different types of CFST columns have been proposed based on the SR model. The developed ML models and proposed equations can predict the compressive strength of stub CFST columns with reliable and accurate results, making them valuable tools for structural engineering. Furthermore, the Shapley additive interpretation (SHAP) technique is employed for feature analysis. The results of the feature analysis reveal that section slenderness ratio and concrete strength parameters negatively impact the compressive strength index.

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Prediction of the performance of pre-packed purification columns through machine learning.

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