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Artificial Intelligence in Analytical Spectroscopy, Part II: Examples in Spectroscopy 分析光谱学中的人工智能，第二部分:光谱学中的例子
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-06-01 DOI: 10.56530/spectroscopy.js8781e3
Jerry Workman, H. Mark
{"title":"Artificial Intelligence in Analytical Spectroscopy, Part II: Examples in Spectroscopy","authors":"Jerry Workman, H. Mark","doi":"10.56530/spectroscopy.js8781e3","DOIUrl":"https://doi.org/10.56530/spectroscopy.js8781e3","url":null,"abstract":"In Part I (February 2023) of this two-part series on artificial intelligence (AI), and its subfield machine learning (ML), we presented the variety of chemometric algorithms used to compare AI, ML, and chemometrics. These algorithms included those used for classification, regression, clustering, ensemble learning, signal processing, and component analysis. Now, in Part II, we discuss the applications of AI to electronic and vibrational spectroscopy. We also touch on some applications of deep learning (DL), which is a subfield of machine learning where more complex artificial neural networks (ANNs) with more hidden layers are used. This column article includes a number of selected references that discuss the application of AI in analytical chemistry and in molecular spectroscopy. We give a few early and late examples of AI and ML as applied to different vibrational spectroscopy methods, such as Raman, infrared (FT-IR), near-infrared (NIR), and ultraviolet–visible (UV-vis) spectroscopic techniques. This article is intended only as a sampling of the numerous research manuscripts addressing this subject.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89579378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Toward Normalization of Quantitative Single Cell ICP-MS Experiments 单细胞ICP-MS定量实验规范化的探讨
4区 化学
Spectroscopy Pub Date : 2023-06-01 DOI: 10.56530/spectroscopy.pj7374x9
Maria Montes-Bayón
{"title":"Toward Normalization of Quantitative Single Cell ICP-MS Experiments","authors":"Maria Montes-Bayón","doi":"10.56530/spectroscopy.pj7374x9","DOIUrl":"https://doi.org/10.56530/spectroscopy.pj7374x9","url":null,"abstract":"Single-cell ICP-MS was used to study the uptake and apoptotic status of nanoplatinum (IV) treated cells, specifically selenized yeast, and the question of using commercialized reference material to validate single cell ICP-MS analysis is addressed.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136026124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In situ Monitoring of Double Metal Cyanide (DMC) Catalyst Synthesis by Raman Spectroscopy 双金属氰化物(DMC)催化剂合成的拉曼光谱原位监测
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-06-01 DOI: 10.56530/spectroscopy.nq1471w5
Xiaoyun Chen, M. Kumbhalkar, J. Fisk, Brian Murdoch
{"title":"In situ Monitoring of Double Metal Cyanide (DMC) Catalyst Synthesis by Raman Spectroscopy","authors":"Xiaoyun Chen, M. Kumbhalkar, J. Fisk, Brian Murdoch","doi":"10.56530/spectroscopy.nq1471w5","DOIUrl":"https://doi.org/10.56530/spectroscopy.nq1471w5","url":null,"abstract":"Double metal cyanide (DMC) catalyst is widely used for the alkoxylation reaction to produce polyether polyol from ethylene/propylene/butylene oxides. It is challenging to optimize the synthesis process, due to the lack of real-time understanding of the speciation of the reaction mixture. Powder X-ray diffraction (XRD), transmission electron microscopy (TEM), and actual alkoxylation reaction performance are effective ways for the evaluation of success of each synthesis, but it is difficult to guide process optimization. An in situ Raman method is developed in this study to monitor the DMC catalyst synthesis in real time to accelerate the process optimization. The synthesis involves the reaction of ZnCl2 and K3Co(CN)6 (KHCC) to form Zn3[Co(CN)6]2 (ZHCC). ZHCC is then converted to DMC in the presence of excess of t-butanol and ZnCl2 in the second step. Characteristic KHCC Raman peaks were observed at 2138 and 2153 cm-1, ZHCC at 2185 and 2206 cm-1, and DMC at 2203 and 2225 cm-1, respectively. This enables realtime tracking of both steps’ conversion. Both t-butanol and ZnCl2 concentrations were found to substantially influence the kinetics of DMC formation, but not the Raman spectra of the final DMC products. The reaction time could be adjusted from hours to minutes through the control of reactant concentrations.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85517649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Raman Spectral Area Scanning Method to Identify the Sequences of Crossed Writings and Seal Stamps 一种拉曼光谱区域扫描方法识别交叉文字和印章序列
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-06-01 DOI: 10.56530/spectroscopy.rn7976g7
Chao Guo, Yiwen Ge, Lan Chu, Qing Zhang, Mingyang Hao, Zhe Liu
{"title":"A Raman Spectral Area Scanning Method to Identify the Sequences of Crossed Writings and Seal Stamps","authors":"Chao Guo, Yiwen Ge, Lan Chu, Qing Zhang, Mingyang Hao, Zhe Liu","doi":"10.56530/spectroscopy.rn7976g7","DOIUrl":"https://doi.org/10.56530/spectroscopy.rn7976g7","url":null,"abstract":"In the field of document identification, it is always challenging to determine the printing sequences of crossed writings and seal stamps, which can serve as important evidence in litigation. Some common methods to determine the intersection sequence are expensive, destructive, cumbersome, and time-consuming. In this study, we provide several new potential ideas to help solve those problems by using the Raman spectral area scanning method to identify the intersection sequence (printing order) quickly and nondestructively. The results show that for red or blue seal inks, Raman spectroscopy can be used for good verification and as a supplementary method in determining the intersection sequence of writings and seal stamps. It is also effective for pigments analysis and can powerfully complement other analytical methods.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85256362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Portable Raman Spectrometers: How Small Can They Get? 便携式拉曼光谱仪:它们能有多小?
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-06-01 DOI: 10.56530/spectroscopy.cn5172t4
Richard A. Crocombe, Brooke W. Kammrath, Pauline E Leary
{"title":"Portable Raman Spectrometers: How Small Can They Get?","authors":"Richard A. Crocombe, Brooke W. Kammrath, Pauline E Leary","doi":"10.56530/spectroscopy.cn5172t4","DOIUrl":"https://doi.org/10.56530/spectroscopy.cn5172t4","url":null,"abstract":"Portable Raman spectrometers have become smaller over the last 20 years, while their performance has increased. This has been made possible by closer coupling of all the components, use of transmission gratings rather than reflection gratings, and general advances in electronics, displays, and battery technologies. An obvious question to ask is whether this trend can continue. This paper describes the technologies and evolution of these instruments, existing limitations, the current landscape of miniature Raman spectrometers, and the state of the art. Finally, the paper also looks at what emerging technologies could be applied in this area, and how those could lead to new applications","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76531361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Spectrophotometric Determination of Thiosulfate in Desulfurization Solutions by Decoloration of Methylene Blue 亚甲基蓝脱色分光光度法测定脱硫液中硫代硫酸盐的含量
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-05-01 DOI: 10.56530/spectroscopy.ua9474q7
Xiuxiu Zhao, M. Xu, Chunying Ma, Yingying Ma, Xianji Ma
{"title":"Spectrophotometric Determination of Thiosulfate in Desulfurization Solutions by Decoloration of Methylene Blue","authors":"Xiuxiu Zhao, M. Xu, Chunying Ma, Yingying Ma, Xianji Ma","doi":"10.56530/spectroscopy.ua9474q7","DOIUrl":"https://doi.org/10.56530/spectroscopy.ua9474q7","url":null,"abstract":"Spectrophotometric Determination of Thiosulfate in Desulfurization Solutions by Decoloration of Methylene Blue\u0000Published on: May 1, 2023\u0000Xiuxiu Zhao, Ming Xu, Chunying Ma, Yingying Ma, Xianji Ma\u0000Spectroscopy, May 2023, Volume 38, Issue 5\u0000Pages: 19–22,34\u0000\u0000\u0000This article proposes a method for the determination of thiosulfate by decoloring spectrophotometry with methylene blue as an oxidant. Methylene blue has redox properties. Its oxidized form is blue, and its reduced form is colorless. Thiosulfate is a medium-strength reducing agent. In an acidic medium, the two can undergo redox reactions to reduce methylene blue and cause the solution to exhibit a fading reaction within a certain range, and the degree of fading is proportional to the amount of thiosulfate added. This method measures the change in absorbance (AU) at a fixed wavelength of 664 nm, and ΔAU has a linear relationship with the content of thiosulfate. The linear range is 0–0.3 mmol/L. From this curve, the content of thiosulfate in the desulfurization solution can be accurately measured. This method is not interfered with by other secondary salts in the desulfurization solution during the thiosulfate determination process, and has high sensitivity. The color change can be observed by the naked eye to judge whether there is thiosulfate in the solution. This method is simple to perform and is an improved method for the determination of thiosulfate in a desulfurization solution.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83764073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Terahertz Spectral Investigation of L-Cysteine Hydrochloride and its Monohydrate l -半胱氨酸盐酸盐及其一水合物的太赫兹光谱研究
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-05-01 DOI: 10.56530/spectroscopy.tp4981e2
Xun Zhang, Bin Yang, Zhenqi Zhu, Yujing Bian, Ruonan Zeng, Wenlong Zhou
{"title":"Terahertz Spectral Investigation of L-Cysteine Hydrochloride and its Monohydrate","authors":"Xun Zhang, Bin Yang, Zhenqi Zhu, Yujing Bian, Ruonan Zeng, Wenlong Zhou","doi":"10.56530/spectroscopy.tp4981e2","DOIUrl":"https://doi.org/10.56530/spectroscopy.tp4981e2","url":null,"abstract":"Although terahertz waves are susceptible to water of crystallization (bound water), we found that the terahertz absorption spectra of cysteine hydrochloride (LCH) and its monohydrate (LCHM) are highly similar. To explain this particular phenomenon, density functional theory (DFT) and the independent gradient model (IGM) were used to obtain the vibration mode and intermolecular interaction of LCH and LCHM. The molecular polarities of LCH and LCHM were then obtained by calculating their molecular polarity index (MPI). The characteristic peak positions in the terahertz spectra of LCH and LCHM basically corresponded, with the superimposed interference of vibration modes and the van der Waals interaction between molecules concealing the expression of hydrogen bonds produced by bound water in the LCHM terahertz spectrum. In addition, the intensity of the characteristic peaks in the LCHM terahertz spectrum was higher because of its higher molecular polarity. In general, the analysis method combining THz-TDS and MPI provides a new theoretical reference for studying the relationship between biomolecules and water.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87953119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Infrared Spectroscopy of Polymers XII: Polyaramids and Slip Agents 聚合物的红外光谱研究十二:聚酰胺和防滑剂
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-05-01 DOI: 10.56530/spectroscopy.np7466n5
B. Smith
{"title":"Infrared Spectroscopy of Polymers XII: Polyaramids and Slip Agents","authors":"B. Smith","doi":"10.56530/spectroscopy.np7466n5","DOIUrl":"https://doi.org/10.56530/spectroscopy.np7466n5","url":null,"abstract":"After introducing organic nitrogen polymers in the last column, we continue this theme by studying an important family of polymers—polyaramids. In this column, we examine the spectra of polyaramids, which are polyamides that contain an aromatic ring in their chain. Included in this family is Kevlar, which is an important polymer many are familiar with. We also examine the spectra of “slip agents,” which are small molecule amides used to lubricate injection molds and are oftentimes found as contaminants in polymer products.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83370614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
2023 Review of Spectroscopic Instrumentation 2023光谱仪器综述
4区 化学
Spectroscopy Pub Date : 2023-05-01 DOI: 10.56530/spectroscopy.gt8789x8
Ellen Miseo
{"title":"2023 Review of Spectroscopic Instrumentation","authors":"Ellen Miseo","doi":"10.56530/spectroscopy.gt8789x8","DOIUrl":"https://doi.org/10.56530/spectroscopy.gt8789x8","url":null,"abstract":"This article presents our annual review of spectroscopy products introduced since May of 2022. Some of the products were introduced at Pittcon 2023, which was live in Philadelphia, Pennsylvania, and some were introduced prior to that. The products introduced and described here illustrate that analytical chemistry is a diverse and thriving field, and that device manufacturers respond to the changing demands of the discipline.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135096178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Contamination Control During Sample Preparation for Trace Element Analysis of Electronic Cigarette Aerosol with Inductively Coupled Plasma-Mass Spectrometry, Part 1 电感耦合等离子体质谱法分析电子烟气溶胶微量元素样品制备过程中的污染控制，第1部分
IF 0.5 4区 化学
Spectroscopy Pub Date : 2023-05-01 DOI: 10.56530/spectroscopy.kj2187f7
R. S. Pappas, N. Gray
{"title":"Contamination Control During Sample Preparation for Trace Element Analysis of Electronic Cigarette Aerosol with Inductively Coupled Plasma-Mass Spectrometry, Part 1","authors":"R. S. Pappas, N. Gray","doi":"10.56530/spectroscopy.kj2187f7","DOIUrl":"https://doi.org/10.56530/spectroscopy.kj2187f7","url":null,"abstract":"In this two-part article, the authors take a look at the major factors affecting background contamination in inductively coupled plasma-mass spectrometry (ICP-MS), particularly when measuring ultratrace elements in specialty applications such as aerosol matrices from electronic cigarettes and electronic nicotine delivery systems (ENDS). In order to obtain meaningful data, the analyst must understand and address the magnitude and variability of environmental contamination by ubiquitous trace metals during the sample preparation procedure. The impact of these contaminants on the procedural blank and the associated impact on the accuracy and precision of sample results can unfortunately lead to false positive results.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84661502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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