{"title":"Solutions reproducibility in multiresponse optimization problems: A new desirability-based objective function","authors":"Nuno Costa , João Lourenço","doi":"10.1016/j.chemolab.2026.105650","DOIUrl":null,"url":null,"abstract":"<div><div>Theoretical solutions for multiresponse problems may not yield the expected results when implemented in practice at the process and/or product level. Causes that have been overlooked and lead to such discrepancies in problems developed under the Response Surface Methodology framework are the magnitude of prediction errors in some regions of the solution space, unreplicated experimental runs, and responses' sensitivity to changes in the values of response model variables. That discrepancy value must be minimized and can be managed in the generation of optimal solutions. Therefore, to improve the reproducibility of theoretical solutions, a new desirability-based function is proposed. This objective function allows to balance the response's bias, predictions quality, robustness, and resilience according to the decision maker's preferences. Two case studies demonstrate its flexibility and usefulness.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"271 ","pages":"Article 105650"},"PeriodicalIF":3.8000,"publicationDate":"2026-04-15","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/S0169743926000237","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2026/1/28 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
Theoretical solutions for multiresponse problems may not yield the expected results when implemented in practice at the process and/or product level. Causes that have been overlooked and lead to such discrepancies in problems developed under the Response Surface Methodology framework are the magnitude of prediction errors in some regions of the solution space, unreplicated experimental runs, and responses' sensitivity to changes in the values of response model variables. That discrepancy value must be minimized and can be managed in the generation of optimal solutions. Therefore, to improve the reproducibility of theoretical solutions, a new desirability-based function is proposed. This objective function allows to balance the response's bias, predictions quality, robustness, and resilience according to the decision maker's preferences. Two case studies demonstrate its flexibility and usefulness.
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.