利用 Legendre 序列展开评估噪声实验数据的平稳反应速率

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-04-28 DOI:10.1007/s10910-024-01618-4
Alireza Aghili, Amir Hossein Shabani
{"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,&nbsp;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":"62 7","pages":""},"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,&nbsp;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\":\"62 7\",\"pages\":\"\"},\"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}
引用次数: 0

摘要

根据实验数据准确计算反应速率对于理解和描述化学过程至关重要。然而,实验数据中存在的噪声会给速率计算带来误差。在本研究中,我们引入了一种新方法,利用 Legendre 序列展开法直接从噪声实验数据中推导出平稳的反应速率,而无需使用数值微分方法。事实证明,这种方法在处理从特定聚合物热分解中获得的噪声热重分析(TGA)数据时非常有效。我们证明了这种方法的稳健性和可靠性,并提供了 Gnu Octave 代码作为 MATLAB 的免费替代品,使实施更加容易。此外,我们还利用获得的平稳反应速率,采用弗里德曼等转化法评估了活化能。结果与使用 Vyazovkin 积分法得出的结果非常一致。此外,所提出的方法还可用于利用有噪声的 TGA 数据集获得平滑的导数热重(DTG)曲线。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
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.
期刊最新文献
Guest editorial for the special collection of mathematical chemistry papers Mathematical modeling of hydrogen evolution by $${{{H}}}^{+}$$ and $${{{H}}}_{2}{{O}}$$ reduction at a rotating disk electrode: theoretical and numerical aspects A first-rate fourteenth-order phase-fitting approach to solving chemical problems On the uniqueness of continuous and discrete hard models of NMR-spectra Numerical analysis of fourth-order multi-term fractional reaction-diffusion equation arises in chemical reactions
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1