Felmy Heather M, Bessen Nathan P, Lackey Hope E, Bryan Samuel A, Lines Amanda M
Energy and Environment directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
ACS Omega. 2023 Oct 27;8(44):41696-41707. doi: 10.1021/acsomega.3c06007. eCollection 2023 Nov 7.
In situ and real-time analysis of chemical systems, or online monitoring, has numerous benefits in all fields of chemistry. A common challenge can be found in matrix effects, where the addition of a new chemical species causes chemical interactions and changes the fingerprints of other chemical species in the system. This is demonstrated here by looking at the Raman and visible spectra of the uranyl ion within combined nitric acid and hydrofluoric acid media. This system is not only highly important to nuclear energy, a green and reliable option for energy portfolios, but also provides a clear chemistry example that can be applied to other chemical systems. The application of optical spectroscopy is discussed, along with the application and comparison of both multivariate curve resolution and HypSpec to deconvolute and understand speciation. Finally, the use of chemical data science in the form of chemometric modeling is used to demonstrate robust quantification of uranium within a complex chemical system where potential matrix effects are not known .
化学系统的原位实时分析，即在线监测，在化学的各个领域都有诸多益处。一个常见的挑战在于基体效应，即添加新的化学物种会引发化学相互作用，并改变系统中其他化学物种的特征图谱。通过观察硝酸和氢氟酸混合介质中铀酰离子的拉曼光谱和可见光谱，这一点在此得到了证明。该系统不仅对核能至关重要，核能是能源组合中绿色且可靠的选择，而且还提供了一个清晰的化学实例，可应用于其他化学系统。本文讨论了光谱学的应用，以及多元曲线分辨和HypSpec在解卷积和理解物种形成方面的应用与比较。最后，以化学计量学建模形式的化学数据科学被用于证明在一个潜在基体效应未知的复杂化学系统中对铀进行可靠定量分析。
