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Chemometrics-assisted calibration transfer strategy for determination of three agrochemicals in environmental samples: Solving signal variation and maintaining second-order advantage
Chemometrics and Intelligent Laboratory Systems ( IF 3.9 ) Pub Date : 2019-11-01 , DOI: 10.1016/j.chemolab.2019.103869
Xiao-Dong Sun , Hai-Long Wu , Yue Chen , Jun-Chen Chen , Ru-Qin Yu

Abstract This manuscript proposes a chemometrics-assisted calibration transfer strategy to determine three agrochemicals (indole-3-acetic acid, 1-naphthylacetic acid and thiabendazole) in environmental samples by excitation-emission matrix (EEM) fluorescence detection. The fluorescence landscapes of target compounds are heavily overlapped with each other and also with the extracts of real samples, making it impractical to be quantified by conventional spectroscopy methods. The second-order calibration methods based on “mathematical separation” are carried out to handle these headaches as its potential capacity to get successful resolution and quantification even in the presence of overlapped peaks and unknown interferences, known as the famous “second-order advantage”. Piecewise direct standardization (PDS) method, one calibration transfer strategy, is applied for updating chemometric multivariate calibration model to compensate for the signal instability and variation in responses recorded on different instruments, which avoids overhead of a full recalibration usually involves considerable effort, cost, and time. Both root-mean-square error of prediction (RMSEP) and average recoveries calculated from simulated and experimental data are analyzed to validate the feasibility and applicability of this strategy. Result reveals that the number of calibration standard used was reduced from 10 to 3 for later determinations while producing comparable analytical results in terms of RMSEPs and recovery values to those obtained by a full recalibration strategy. The developed strategy takes advantage of less experimental effort and cost, which can be an alternative one for fast screening of agrochemicals and long-term process analysis in environmental samples or related food matrices.

中文翻译:

用于测定环境样品中三种农用化学品的化学计量学辅助校准转移策略:解决信号变化并保持二阶优势

摘要 本文提出了一种化学计量学辅助校准转移策略,通过激发发射矩阵 (EEM) 荧光检测确定环境样品中的三种农用化学品(吲哚-3-乙酸、1-萘乙酸和噻苯达唑)。目标化合物的荧光图谱彼此之间以及与真实样品的提取物高度重叠,因此通过传统光谱方法进行量化是不切实际的。执行基于“数学分离”的二阶校准方法来处理这些令人头痛的问题,因为即使存在重叠峰和未知干扰,它也具有获得成功分辨率和定量的潜在能力,被称为著名的“二阶优势” . 分段直接标准化 (PDS) 方法,一种校准传输策略,用于更新化学计量学多变量校准模型,以补偿信号不稳定性和不同仪器上记录的响应变化,从而避免完全重新校准的开销,通常需要相当多的精力、成本和时间。分析了预测的均方根误差 (RMSEP) 和根据模拟和实验数据计算的平均回收率,以验证该策略的可行性和适用性。结果表明,用于后续测定的校准标准品数量从 10 个减少到 3 个,同时产生的 RMSEP 和回收率值方面的分析结果与通过完全重新校准策略获得的结果相当。开发的策略利用较少的实验工作和成本,
更新日期:2019-11-01
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