Simultaneous Determination of Metals in Cachaça: A Study on Comparison of Multivariate Methods and Quality Control

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY

Orbital: The Electronic Journal of Chemistry Pub Date : 2022-12-29 DOI:10.17807/orbital.v14i4.16116

Romário Junior Ferreira, Thalles Ramon Rosa, Alveriana Tagarro Tomaz, J. Ribeiro, Rosângela Cristina Barthus

{"title":"Simultaneous Determination of Metals in Cachaça: A Study on Comparison of Multivariate Methods and Quality Control","authors":"Romário Junior Ferreira, Thalles Ramon Rosa, Alveriana Tagarro Tomaz, J. Ribeiro, Rosângela Cristina Barthus","doi":"10.17807/orbital.v14i4.16116","DOIUrl":null,"url":null,"abstract":"This study aims to compare multivariate calibration methods developed from data obtained by square wave anodic stripping voltammetry using a hanging mercury drop electrode for simultaneous determination of metals in cachaça, the following metals were studied: copper, zinc and cadmium. Multivariate calibration, partial least squares (PLS) and artificial neural network (ANN) methods were used in previous studies using other electrodes for this determination. In this new study, besides ANN and PLS, a hybrid model that combines PLS and NN, namely PLS-Neural was used. Also, samples of industrial cachaças were incorporated into the study in addition to artisanal samples. The quality of the methods was evaluated in terms of coefficient of determination (R2) and root mean square error of prediction (RMSEP). F test was used for comparing methods at confidence level of 95%. Based on these studies, it was found that although all methods show good results, the method employing neural networks stands out in the determination of copper in samples of cachaça. All methods proved to be fast and relatively low-cost, and they can be used for such analyses.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.7000,"publicationDate":"2022-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Orbital: The Electronic Journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.17807/orbital.v14i4.16116","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

This study aims to compare multivariate calibration methods developed from data obtained by square wave anodic stripping voltammetry using a hanging mercury drop electrode for simultaneous determination of metals in cachaça, the following metals were studied: copper, zinc and cadmium. Multivariate calibration, partial least squares (PLS) and artificial neural network (ANN) methods were used in previous studies using other electrodes for this determination. In this new study, besides ANN and PLS, a hybrid model that combines PLS and NN, namely PLS-Neural was used. Also, samples of industrial cachaças were incorporated into the study in addition to artisanal samples. The quality of the methods was evaluated in terms of coefficient of determination (R2) and root mean square error of prediction (RMSEP). F test was used for comparing methods at confidence level of 95%. Based on these studies, it was found that although all methods show good results, the method employing neural networks stands out in the determination of copper in samples of cachaça. All methods proved to be fast and relatively low-cost, and they can be used for such analyses.

查看原文本刊更多论文

卡夏帕拉达中金属的同时测定:多变量方法及质量控制的比较研究

本研究的目的是比较采用悬挂汞滴电极的方波阳极溶出伏安法同时测定cachaa中金属的多变量校准方法，研究了铜、锌和镉。先前的研究使用了多元校准、偏最小二乘(PLS)和人工神经网络(ANN)方法来确定其他电极。在本研究中，除了使用人工神经网络和神经网络，还使用了一种将人工神经网络和人工神经网络相结合的混合模型，即PLS- neural。此外，除了手工样本外，工业cacha样本也被纳入研究。用决定系数(R2)和预测均方根误差(RMSEP)评价方法的质量。比较方法采用F检验，置信水平为95%。通过这些研究发现，虽然所有方法都取得了良好的结果，但采用神经网络的方法在cachaa样品中铜的测定中表现突出。所有的方法都被证明是快速和相对低成本的，它们可以用于这类分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Orbital: The Electronic Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.10

自引率

0.00%

发文量

审稿时长

10 weeks

期刊介绍： Orbital: The Electronic Journal of Chemistry is a quarterly scientific journal published by the Institute of Chemistry of the Universidade Federal de Mato Grosso do Sul, Brazil. Original contributions (in English) are welcome, which focus on all areas of Chemistry and their interfaces with Pharmacy, Biology, and Physics. Neither authors nor readers have to pay fees. The journal has an editorial team of scientists drawn from regions throughout Brazil and world, ensuring high standards for the texts published. The following categories are available for contributions: 1. Full papers 2. Reviews 3. Papers on Education 4. History of Chemistry 5. Short communications 6. Technical notes 7. Letters to the Editor The Orbital journal also publishes a number of special issues in addition to the regular ones. The central objectives of Orbital are threefold: (i) to provide the general scientific community (at regional, Brazilian, and worldwide levels) with a formal channel for the communication and dissemination of the Chemistry-related literature output by publishing original papers based on solid research and by reporting contributions which further knowledge in the field; (ii) to provide the community with open, free access to the full content of the journal, and (iii) to constitute a valuable channel for the dissemination of Chemistry-related investigations.