利用 MQ 气体传感器对 Cistus ladanifer 精油进行分类

IF 4.9 2区 化学 Q1 CHEMISTRY, ANALYTICAL Microchemical Journal Pub Date : 2024-09-07 DOI:10.1016/j.microc.2024.111585
Francisco Javier Diaz Blasco, Sandra Viciano-Tudela, Lorena Parra, Ali Ahmad, Veronika Chaloupková, Raquel Bados, Luis Saul Esteban Pascual, Irene Mediavilla, Sandra Sendra, Jaime Lloret
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引用次数: 0

摘要

精油(EO)的化学成分在一年四季中变化很大,影响精油的质量。目前,人们利用精油分析化学技术来测量化学成分,但这种技术既昂贵又会破坏样本。在本文中,我们提出了一种将低成本传感器和基于机器学习的系统相结合的方法。作为低成本传感器,我们将七个气体传感器组合在一起,以获得多达 36 个特征。在机器学习方面,应用了 31 种多类分类算法。传感器收集了 33 个地球观测样本的数据。 生成的数据集分为训练数据集和测试数据集,其中 75% 的数据用于训练。创建数据集的目的是确保训练数据集和测试数据集的化学成分分布均匀。目标化合物有三种:α-蒎烯和 Viridiflorol 作为单个化合物,萜类碳氢化合物作为一组化合物。每种目标化合物的百分比值被转换成一个分类变量,有 5 个可能的值,1 代表最低浓度,5 代表最高浓度。MQ 传感器的数据被作为模型的输入,而每一种目标化合物被选为不同模型的输出。在特征选择过程中,使用了不同的算法来确定输入特征的范围。结果表明,没有针对 Viridiflorol 的有效分类模型,而针对 Alpha-pinene 的分类准确性有限。同时,萜类碳氢化合物的准确率达到了 91.6%。需要强调的是,这些准确率是在减少特征数量(特征数量从 11 个到 13 个不等)的情况下取得的。这是首次使用基于 MQ 的气体传感器或其他金属氧化物传感器来正确测定由数十种化合物组成的复杂基体中的化合物浓度。该系统将为确定环氧乙烷的质量提供一种廉价方法,并证实低成本传感器与机器学习相结合的好处。
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Employment of MQ gas sensors for the classification of Cistus ladanifer essential oils
The chemical composition of essential oils (EOs) from has a huge variability throughout the year, impacting the oil quality. Nowadays, EO analytic chemistry techniques, which are expensive and destroy the sample, are utilized to measure the chemical composition. In the paper, we propose a combination of low-cost sensors and machine learning based system. As low-cost sensors, seven gas sensors are combined to obtain up to 36 features. Regarding machine learning, 31 multiclass classification algorithms are applied. Data from sensors were collected for 33 samples of EO from . The generated dataset was split into training and test datasets, with 75 % of the data for training. The datasets were created to ensure a homogeneous chemical composition distribution on both training and test datasets. There were three target chemical compounds: Alpha-pinene and Viridiflorol as individual compounds and Terpenic Hydrocarbons as a group of chemical compounds. The value of the percentage of each targeted compound is converted into a categoric variable with 5 possible values, 1 being the lowest concentration and 5 being the maximum one. The data of the MQ-sensors were included as the input for the models, and each one of the targeted chemical compounds was selected as an output for different models. The input features were ranged using different algorithms for the feature selection process. The results indicate that there is no valid classification model for Viridiflorol, and limited accuracy is achieved for Alpha-pinene. Meanwhile, for Terpenic Hydrocarbons, an accuracy of 91.6 % is achieved. It is important to highlight that these accuracies were attained when a reduced number of features were included, ranging the number of features from 11 to 13. This is the first case in which MQ-based gas sensors, or other metal oxide sensors, are used to correctly determine the concentration of a chemical compounds in a complex matrix formed by dozens of compounds. This system will provide a cheap method to determine the quality of EOs and confirm the benefits of combining low-cost sensors with machine learning.
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来源期刊
Microchemical Journal
Microchemical Journal 化学-分析化学
CiteScore
8.70
自引率
8.30%
发文量
1131
审稿时长
1.9 months
期刊介绍: The Microchemical Journal is a peer reviewed journal devoted to all aspects and phases of analytical chemistry and chemical analysis. The Microchemical Journal publishes articles which are at the forefront of modern analytical chemistry and cover innovations in the techniques to the finest possible limits. This includes fundamental aspects, instrumentation, new developments, innovative and novel methods and applications including environmental and clinical field. Traditional classical analytical methods such as spectrophotometry and titrimetry as well as established instrumentation methods such as flame and graphite furnace atomic absorption spectrometry, gas chromatography, and modified glassy or carbon electrode electrochemical methods will be considered, provided they show significant improvements and novelty compared to the established methods.
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