基于不确定性的健全溢油源识别战略

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS
Ana Catarina Rocha , Carla Palma , Ricardo J.N. Bettencourt da Silva
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引用次数: 0

摘要

油类泄漏事件频繁发生,无论规模大小,都是对环境的一大威胁。因此,有关部门和专家开发了分析化学工具,通过比较泄漏(Sp)样本和可疑来源(SS)样本的气相色谱-质谱分析所获得的油类模式,来确定泄漏源并处理这些非法行为。有几种方法在数据处理复杂性和可靠性之间取得了不同的平衡。在 Microsoft Excel 电子表格的易用性和有效性的支持下,开发出了另一种准确且用户友好的工具,用于基于蒙特卡罗法 (MCM) 模拟以丰度比 (DR) 表示的相关油类成分来识别泄漏源。然而,在规定的置信水平下,各种 DR 的统计控制和样本成分的相似程度会影响 Sp 和 SS 的真假成分等同性声明的概率,成为识别罪犯的一项挑战。这项工作不仅对 MCM 和传统方法进行了比较,突出了导致证据不确定性增加的局限性,而且还提供了一种合理的统计策略,用于管理成分等效索赔的概率,评估区分竞争性溢出源的能力,并报告最可能的污染源,减少不确定性。根据客观、统计合理的标准提出的决策图显示了必要时连续 DR 对比试验的性能。为 Sp 与第一和第二大可能 SS 的成分等同性索赔概率确定的目标值(分别为≥95.0 % 和≤0.50 %)为法医专家在法庭上提供了可靠的证据(似然比≥190)。这项工作在比较复杂的化学油模式方面取得了重大突破。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Sound uncertainty-based strategy for oil spill source identification
Oil spills are frequent and a major environmental threat, whether they are massive or small. Therefore, authorities and experts have developed analytical chemistry tools to identify spill sources and address these illegal acts by comparing oil patterns obtained by Gas Chromatography-Mass Spectrometry analysis of the spill (Sp) and suspected sources (SS) samples. Several methodologies have proposed different balances between data processing complexity and reliability. Supported by the accessibility and validity of Microsoft Excel spreadsheets, an alternative, accurate, and user-friendly tool was developed for spill source identification based on Monte Carlo Method (MCM) simulation of correlated oil components expressed by abundance ratio (DR). However, the statistical control of various DR and the degree of similarity of samples' compositions, at defined confidence levels, impact the probability of true and false composition equivalence claim of Sp and SS becoming a challenge to recognise the offender. This work not only compares the MCM and the conventional approaches allowing to highlight the limitations that result in evidence with greater uncertainty, but also offers a statistically sound strategy that manages the probabilities of a compositional equivalence claim assessing the ability to distinguish competing spill sources and reporting the most likely polluting source with reduced uncertainty. A decision chart proposed, based on objective and statistically sound criteria, indicates the performance of consecutive DR comparison trials if necessary. The target values established for the probability of compositional equivalence claim of the Sp and the first and second most likely SS (≥95.0 % and ≤0.50 %, respectively) provide to forensic experts’ sound evidence to be presented in court (likelihood ratio ≥190). This work represents a significant breakthrough in comparing complex chemical oil patterns.
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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
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.
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