Zhaoxuan Pan , Xiaoyu Zhao , Yue Zhao , Lijing Cai , Liang Tong , Zhe Zhai
{"title":"An enhanced IWCARS method for measuring soil available potassium","authors":"Zhaoxuan Pan , Xiaoyu Zhao , Yue Zhao , Lijing Cai , Liang Tong , Zhe Zhai","doi":"10.1016/j.chemolab.2025.105324","DOIUrl":null,"url":null,"abstract":"<div><div>The Competitive Adaptive Re-weighted Sampling (CARS) method, while excelling in feature extraction, encounters several challenges when processing low-quality data, including high computational complexity, intricate parameter settings, and the potential for overfitting. To address these issues, this paper introduces the IWCARS (Initial Weight and Weight, I & W) algorithm, which implements two key methodological enhancements: initial weight selection and weight update strategy. This algorithm, building upon the traditional CARS algorithm and density-based clustering, offers a supplementary tool for data feature selection by computing density and weight, and employs an adaptive model evaluation mechanism to select the most pertinent features, ultimately constructing a model with enhanced predictive capability. IWCARS optimizes model performance by dynamically adjusting the feature set, thereby improving the algorithm's prediction performance and model fit. Furthermore, the IWCARS method, in conjunction with a Partial Least Squares (PLS) model, was applied to measure soil Available Potassium (AK) content using near-infrared spectroscopy. Five pre-processing techniques were conducted on the near-infrared spectrum, with the IWCARS + PLS model constructed using first derivative data, yielding optimal results. The experimental results demonstrated that the model based on 1st Derivative + IWCARS + PLS yielded the best performance. Specifically, the model achieved R<sub>C</sub><sup>2</sup> of 0.9905, R<sub>p</sub><sup>2</sup> of 0.9817, RMSEC of 0.8917, RMSEP of 0.9024, and RPD of 8.5176. Robustness, versatility, and transferability tests demonstrated that the proposed IWCARS algorithm, when integrated into the PLS model, achieved commendable measurement accuracy. While there are limited strategies for concurrently addressing high computational complexity, challenging parameter settings, and overfitting risks, this study aims to mitigate these concerns by reducing the computational complexity of the CARS algorithm, simplifying parameter settings, and preventing overfitting, ultimately enhancing the model's fitting accuracy, training speed, and generalization capability.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"258 ","pages":"Article 105324"},"PeriodicalIF":3.7000,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743925000097","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
The Competitive Adaptive Re-weighted Sampling (CARS) method, while excelling in feature extraction, encounters several challenges when processing low-quality data, including high computational complexity, intricate parameter settings, and the potential for overfitting. To address these issues, this paper introduces the IWCARS (Initial Weight and Weight, I & W) algorithm, which implements two key methodological enhancements: initial weight selection and weight update strategy. This algorithm, building upon the traditional CARS algorithm and density-based clustering, offers a supplementary tool for data feature selection by computing density and weight, and employs an adaptive model evaluation mechanism to select the most pertinent features, ultimately constructing a model with enhanced predictive capability. IWCARS optimizes model performance by dynamically adjusting the feature set, thereby improving the algorithm's prediction performance and model fit. Furthermore, the IWCARS method, in conjunction with a Partial Least Squares (PLS) model, was applied to measure soil Available Potassium (AK) content using near-infrared spectroscopy. Five pre-processing techniques were conducted on the near-infrared spectrum, with the IWCARS + PLS model constructed using first derivative data, yielding optimal results. The experimental results demonstrated that the model based on 1st Derivative + IWCARS + PLS yielded the best performance. Specifically, the model achieved RC2 of 0.9905, Rp2 of 0.9817, RMSEC of 0.8917, RMSEP of 0.9024, and RPD of 8.5176. Robustness, versatility, and transferability tests demonstrated that the proposed IWCARS algorithm, when integrated into the PLS model, achieved commendable measurement accuracy. While there are limited strategies for concurrently addressing high computational complexity, challenging parameter settings, and overfitting risks, this study aims to mitigate these concerns by reducing the computational complexity of the CARS algorithm, simplifying parameter settings, and preventing overfitting, ultimately enhancing the model's fitting accuracy, training speed, and generalization capability.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.