利用类比软独立建模法检测间甲酚紫中的杂质,用于海水中分光光度 pH 值测量的质量控制

IF 3 3区 地球科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Michael B. Fong , Yuichiro Takeshita , Regina A. Easley , Jason F. Waters
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引用次数: 0

摘要

精确的海水分光光度 pH 测量对于记录海洋酸度和碳化学的长期变化以及校准自主 pH 传感器至关重要。然而,某些批次的纯化指示剂仍含有大量残留杂质,导致海洋和河口气候质量测量中 pH 值出现不可接受的巨大偏差。虽然高效液相色谱法(HPLC)是验证染料纯度的标准方法,但我们希望能有其他简单易行、不需要太多专业设备的方法。我们利用分类技术软独立类比建模(SIMCA)的变体,开发了一种检测 pH 指示剂间甲酚紫(mCP)杂质的模型。我们使用 pH 值为 12 的纯 mCP 光谱(350 nm 至 750 nm,分辨率为 1 nm)对分类模型进行了训练,并在两种不同分光光度计测量的未纯化和纯化 mCP 独立样品上进行了测试。在盐度为 35 且 pH 值范围为 7.2 至 8.2 的缓冲人工海水溶液中,SIMCA 模型确定为纯净的所有染料的残留杂质含量都很低,其 pH 值的表观偏差为 0.002。其他也可检测与气候质量测量相关的残留杂质的方法包括估算杂质在 434 纳米波长处的吸收率,以及评估缓冲溶液或天然海水中相对于参考纯化染料的 pH 表观偏差。生产和分销纯化 mCP 的实验室应采用 SIMCA 方法或其他合适的方法来验证残留杂质不会对 pH 值测量产生明显偏差。要应用 SIMCA 方法,用户应下载本研究中开发的数据和模型,并测量少量仪器标准化和模型验证样品。该方法是为实现全球海洋酸化观测网络(GOA-ON)提出的气候质量测量不确定性目标(即 pH 值为 ±0.003)而制定测量质量框架的关键一步。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Detection of impurities in m-cresol purple with Soft Independent Modeling of Class Analogy for the quality control of spectrophotometric pH measurements in seawater

Accurate spectrophotometric pH measurements in seawater are critical to documenting long-term changes in ocean acidity and carbon chemistry, and for calibration of autonomous pH sensors. The recent development of purified indicator dyes greatly improved the accuracy of spectrophotometric pH measurements by removing interfering impurities that cause biases in pH that can grow over the seawater pH range to > 0.01 above pH 8. However, some batches of purified indicators still contain significant residual impurities that lead to unacceptably large biases in pH for oceanic and estuarine climate quality measurements. While high-performance liquid chromatography (HPLC) is the standard method for verifying dye purity, alternative approaches that are simple to implement and require less specialized equipment are desirable. We developed a model to detect impurities in the pH indicator m-cresol purple (mCP) using a variant of the classification technique Soft Independent Modeling of Class Analogy (SIMCA). The classification model was trained with pure mCP spectra (350 nm to 750 nm at 1 nm resolution) at pH 12 and tested on independent samples of unpurified and purified mCP with varying levels of impurities (determined by HPLC) and measured on two different spectrophotometers. All the dyes identified as pure by the SIMCA model were sufficiently low in residual impurities that their apparent biases in pH were < 0.002 in buffered artificial seawater solutions at a salinity of 35 and over a pH range of 7.2 to 8.2. Other methods that can also detect residual impurities relevant to climate quality measurements include estimating the impurity absorption at 434 nm and assessing the apparent pH biases relative to a reference purified dye in buffered solutions or natural seawater. Laboratories that produce and distribute purified mCP should apply the SIMCA method or other suitable methods to verify that residual impurities do not significantly bias pH measurements. To apply the SIMCA method, users should download the data and model developed in this work and measure a small number of instrument standardization and model validation samples. This method represents a key step in the development of a measurement quality framework necessary to attain the uncertainty goals articulated by the Global Ocean Acidification Observing Network (GOA-ON) for climate quality measurements (i.e., ±0.003 in pH).

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来源期刊
Marine Chemistry
Marine Chemistry 化学-海洋学
CiteScore
6.00
自引率
3.30%
发文量
70
审稿时长
4.5 months
期刊介绍: Marine Chemistry is an international medium for the publication of original studies and occasional reviews in the field of chemistry in the marine environment, with emphasis on the dynamic approach. The journal endeavours to cover all aspects, from chemical processes to theoretical and experimental work, and, by providing a central channel of communication, to speed the flow of information in this relatively new and rapidly expanding discipline.
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