{"title":"利用 Legendre 序列展开评估噪声实验数据的平稳反应速率","authors":"Alireza Aghili, Amir Hossein Shabani","doi":"10.1007/s10910-024-01618-4","DOIUrl":null,"url":null,"abstract":"<div><p>The accurate calculation of reaction rates from experimental data is crucial for understanding and characterizing chemical processes. However, the presence of noise in experimental data can introduce errors in rate calculations. In this study, we introduced a novel approach that utilizes the Legendre series expansion method to directly derive smooth reaction rates from noisy experimental data, eliminating the need for numerical differentiation methods. This approach proves to be highly effective in handling noisy thermogravimetric analysis (TGA) data obtained from the thermal decomposition of specific polymers. We demonstrated the robustness and reliability of this method and provided Gnu Octave codes as a free alternative to MATLAB, making the implementation more accessible. Furthermore, the smooth reaction rates obtained were used to evaluate the activation energy using the Friedman isoconversional method. The results showed excellent agreement with those obtained using the Vyazovkin integral method. Additionally, the proposed method can be applied to obtain smooth derivative thermogravimetric (DTG) curves using noisy TGA data set.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion\",\"authors\":\"Alireza Aghili, Amir Hossein Shabani\",\"doi\":\"10.1007/s10910-024-01618-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The accurate calculation of reaction rates from experimental data is crucial for understanding and characterizing chemical processes. However, the presence of noise in experimental data can introduce errors in rate calculations. In this study, we introduced a novel approach that utilizes the Legendre series expansion method to directly derive smooth reaction rates from noisy experimental data, eliminating the need for numerical differentiation methods. This approach proves to be highly effective in handling noisy thermogravimetric analysis (TGA) data obtained from the thermal decomposition of specific polymers. We demonstrated the robustness and reliability of this method and provided Gnu Octave codes as a free alternative to MATLAB, making the implementation more accessible. Furthermore, the smooth reaction rates obtained were used to evaluate the activation energy using the Friedman isoconversional method. The results showed excellent agreement with those obtained using the Vyazovkin integral method. Additionally, the proposed method can be applied to obtain smooth derivative thermogravimetric (DTG) curves using noisy TGA data set.</p></div>\",\"PeriodicalId\":648,\"journal\":{\"name\":\"Journal of Mathematical Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-04-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Mathematical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10910-024-01618-4\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10910-024-01618-4","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion
The accurate calculation of reaction rates from experimental data is crucial for understanding and characterizing chemical processes. However, the presence of noise in experimental data can introduce errors in rate calculations. In this study, we introduced a novel approach that utilizes the Legendre series expansion method to directly derive smooth reaction rates from noisy experimental data, eliminating the need for numerical differentiation methods. This approach proves to be highly effective in handling noisy thermogravimetric analysis (TGA) data obtained from the thermal decomposition of specific polymers. We demonstrated the robustness and reliability of this method and provided Gnu Octave codes as a free alternative to MATLAB, making the implementation more accessible. Furthermore, the smooth reaction rates obtained were used to evaluate the activation energy using the Friedman isoconversional method. The results showed excellent agreement with those obtained using the Vyazovkin integral method. Additionally, the proposed method can be applied to obtain smooth derivative thermogravimetric (DTG) curves using noisy TGA data set.
期刊介绍:
The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches.
Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.