Pub Date : 2023-10-01DOI: 10.56530/spectroscopy.jm1087r1
Howard Mark, Jerome Workman
In this column, we examine a variation of the MLR algorithm that reduces sensitivity to repack variations in the special case that the absorbance at all wavelengths used in the calibration model undergo the same change when repacked.
{"title":"Data Transforms in Chemometric Calibrations: Variation in MLR, Part 3: Reducing Sensitivity to Repack Σbi = 0","authors":"Howard Mark, Jerome Workman","doi":"10.56530/spectroscopy.jm1087r1","DOIUrl":"https://doi.org/10.56530/spectroscopy.jm1087r1","url":null,"abstract":"In this column, we examine a variation of the MLR algorithm that reduces sensitivity to repack variations in the special case that the absorbance at all wavelengths used in the calibration model undergo the same change when repacked.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"32 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134935041","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}
Pub Date : 2023-10-01DOI: 10.56530/spectroscopy.bc4576b9
Varun Bali, Yugal Khajuria, Neha Sharma, Sandeep Kumar, Yonghoon Lee, Pradeep K. Rai, Vivek K. Singh
Gallstone formation inside the gallbladder is a serious disease and causes health problems. To create preventative measures, it is crucial to examine the composition of gallstones and identify the minerals that are responsible for their pathogenesis. In the present work, we have employed laser-induced breakdown spectroscopy (LIBS)-based elemental studies in combination with partial least squares discriminative analyses (PLS-DA). Energy dispersive X-ray spectroscopy (EDX) was also applied to quantify the elements in the different parts (core and surface) of the gallstones. Fourier transform infrared (FT-IR) spectroscopy was used to classify the gallstone samples. Spectral studies using the LIBS and EDX techniques revealed the presence of trace and toxic elements in the center part of gallstones in higher amounts than that from surface parts. The EDX study also revealed that the elemental distribution is quite heterogenous, and their distribution is random. The EDX method revealed that the center (core) part of the stone samples contained the presence of numerous heavy and toxic elements such as arsenic (As), cadmium (Cd), mercury (Hg), lead (Pb), and nickel (Ni).
{"title":"EDX and LIBS Studies on Gallstones Using Partial Least Squares Discriminant Analysis (PLS-DA)","authors":"Varun Bali, Yugal Khajuria, Neha Sharma, Sandeep Kumar, Yonghoon Lee, Pradeep K. Rai, Vivek K. Singh","doi":"10.56530/spectroscopy.bc4576b9","DOIUrl":"https://doi.org/10.56530/spectroscopy.bc4576b9","url":null,"abstract":"Gallstone formation inside the gallbladder is a serious disease and causes health problems. To create preventative measures, it is crucial to examine the composition of gallstones and identify the minerals that are responsible for their pathogenesis. In the present work, we have employed laser-induced breakdown spectroscopy (LIBS)-based elemental studies in combination with partial least squares discriminative analyses (PLS-DA). Energy dispersive X-ray spectroscopy (EDX) was also applied to quantify the elements in the different parts (core and surface) of the gallstones. Fourier transform infrared (FT-IR) spectroscopy was used to classify the gallstone samples. Spectral studies using the LIBS and EDX techniques revealed the presence of trace and toxic elements in the center part of gallstones in higher amounts than that from surface parts. The EDX study also revealed that the elemental distribution is quite heterogenous, and their distribution is random. The EDX method revealed that the center (core) part of the stone samples contained the presence of numerous heavy and toxic elements such as arsenic (As), cadmium (Cd), mercury (Hg), lead (Pb), and nickel (Ni).","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"17 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134935137","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}
Pub Date : 2023-10-01DOI: 10.56530/spectroscopy.do3475y9
Sergei Leikin, Autumn Phillips
This month’s column focuses on the applicability of inductively coupled plasma–optical emission spectroscopy (ICP-OES) fitted with a high efficiency nebulizer as a real-world alternative to ICP–mass spectrometry (ICP-MS) for certain applications. It is well-recognized that ICP-MS is the most widely used and recommended technique for ultra trace element analysis because it offers extremely high sensitivity. However, if the necessary sensitivity is achieved, an ICP-OES instrument can be a viable option because it is simpler to operate and less costly to maintain than an ICP-MS instrument. In this study, the sensitivity of ICP-OES was significantly enhanced by using a highly efficient yet robust sample introduction system. The increased efficiency was accomplished by employing an external impact surface positioned close to the nebulizer gas orifice at an optimized angle. The robustness by a non-concentric design was achieved by separating the gas and sample channels throughout the entire body of the nebulizer. The results of applying this approach to the ICP-OES analysis of a select group of sample matrices and meeting the required challenging detection limits are demonstrated.
{"title":"ICP-OES as a Viable Alternative to ICP-MS for Trace Analysis: Meeting the Detection Limits Challenge","authors":"Sergei Leikin, Autumn Phillips","doi":"10.56530/spectroscopy.do3475y9","DOIUrl":"https://doi.org/10.56530/spectroscopy.do3475y9","url":null,"abstract":"This month’s column focuses on the applicability of inductively coupled plasma–optical emission spectroscopy (ICP-OES) fitted with a high efficiency nebulizer as a real-world alternative to ICP–mass spectrometry (ICP-MS) for certain applications. It is well-recognized that ICP-MS is the most widely used and recommended technique for ultra trace element analysis because it offers extremely high sensitivity. However, if the necessary sensitivity is achieved, an ICP-OES instrument can be a viable option because it is simpler to operate and less costly to maintain than an ICP-MS instrument. In this study, the sensitivity of ICP-OES was significantly enhanced by using a highly efficient yet robust sample introduction system. The increased efficiency was accomplished by employing an external impact surface positioned close to the nebulizer gas orifice at an optimized angle. The robustness by a non-concentric design was achieved by separating the gas and sample channels throughout the entire body of the nebulizer. The results of applying this approach to the ICP-OES analysis of a select group of sample matrices and meeting the required challenging detection limits are demonstrated.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"146 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134935141","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}
Pub Date : 2023-10-01DOI: 10.56530/spectroscopy.yd8979k2
John Chasse
The William F. Meggers Award was established in 1970 to honor its namesake, referred to by the National Institute of Standards and Technology on their website as “Dean of American Spectroscopists,” for his notable contributions to that field. This year’s recipient, Johannes Pedarnig of the Institute of Applied Physics at Johannes Kepler University (Linz, Austria) has recently investigated the optical emission of plasma on industrial steel samples utilizing laser ablation-spark discharge-optical emission spectroscopy (LA-SD-OES) and laser-induced breakdown spectroscopy (LIBS). Pedarnig spoke to Spectroscopy about this work as well as what winning the Meggers Award means to him.
{"title":"Overcoming the Matrix Effect in the Elemental Analysis of Steel: An Interview with 2023 Meggers Award Winner Johannes Pedarnig","authors":"John Chasse","doi":"10.56530/spectroscopy.yd8979k2","DOIUrl":"https://doi.org/10.56530/spectroscopy.yd8979k2","url":null,"abstract":"The William F. Meggers Award was established in 1970 to honor its namesake, referred to by the National Institute of Standards and Technology on their website as “Dean of American Spectroscopists,” for his notable contributions to that field. This year’s recipient, Johannes Pedarnig of the Institute of Applied Physics at Johannes Kepler University (Linz, Austria) has recently investigated the optical emission of plasma on industrial steel samples utilizing laser ablation-spark discharge-optical emission spectroscopy (LA-SD-OES) and laser-induced breakdown spectroscopy (LIBS). Pedarnig spoke to Spectroscopy about this work as well as what winning the Meggers Award means to him.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136117800","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}
Pub Date : 2023-10-01DOI: 10.56530/spectroscopy.fl6984w5
Shuxia Guo, Jürgen Popp, Thomas Bocklitz
{"title":"Key Steps in the Workflow to Analyze Raman Spectra","authors":"Shuxia Guo, Jürgen Popp, Thomas Bocklitz","doi":"10.56530/spectroscopy.fl6984w5","DOIUrl":"https://doi.org/10.56530/spectroscopy.fl6984w5","url":null,"abstract":"","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"146 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134935051","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}
Nuclear magnetic resonance (NMR) spectroscopy presents an important analytical tool for composition analysis, molecular structure elucidation, and dynamic study in the fields of chemistry, biomedicine, food science, energy and more. As a basic function, exponential functions can be applied to model NMR signals of free induction decay, relaxation, and diffusion. In this paper, we will review Fourier and Laplace NMR exponential signals separately, as well as the performance of state-of-the-art machine learning on NMR applications.
{"title":"Review and Prospect: Applications of Exponential Signals with Machine Learning in Nuclear Magnetic Resonance","authors":"Di Guo, Xianjing Chen, Mengli Lu, Wangfeng He, Sihui Luo, Yanqin Lin, Yuqing Huang, Lizhi Xiao, Xiaobo Qu","doi":"10.56530/spectroscopy.yx1073b8","DOIUrl":"https://doi.org/10.56530/spectroscopy.yx1073b8","url":null,"abstract":"Nuclear magnetic resonance (NMR) spectroscopy presents an important analytical tool for composition analysis, molecular structure elucidation, and dynamic study in the fields of chemistry, biomedicine, food science, energy and more. As a basic function, exponential functions can be applied to model NMR signals of free induction decay, relaxation, and diffusion. In this paper, we will review Fourier and Laplace NMR exponential signals separately, as well as the performance of state-of-the-art machine learning on NMR applications.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"77 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135255511","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}
Pub Date : 2023-09-01DOI: 10.56530/spectroscopy.cv2490n6
R.D. McDowall
A new revision to the U.S. Food and Drug Administration (FDA)’s Compliance Program Guide for Pre-Approval Inspections (PAIs) has added a fourth objective: Commitment to Quality in Pharmaceutical Development. PAIs are going to be very interesting now.....
{"title":"Guess Who’s Coming to Inspect R&D?","authors":"R.D. McDowall","doi":"10.56530/spectroscopy.cv2490n6","DOIUrl":"https://doi.org/10.56530/spectroscopy.cv2490n6","url":null,"abstract":"A new revision to the U.S. Food and Drug Administration (FDA)’s Compliance Program Guide for Pre-Approval Inspections (PAIs) has added a fourth objective: Commitment to Quality in Pharmaceutical Development. PAIs are going to be very interesting now.....","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135255639","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}
Pub Date : 2023-09-01DOI: 10.56530/spectroscopy.zf9975m6
Javier Peinador Asensio
In this study, 48 different wild and cultivated mushrooms were purchased in local markets in Madrid and provided by trusted specialists from the Mycological Society of Madrid. Cadmium, mercury, and lead were determined by inductively coupled plasma–mass spectrometry (ICP-MS) in samples previously digested in a microwave oven. Methylmercury (MeHg) was determined by liquid chromatography separation (HPLC) combined with ICP-MS after microwave-assisted extraction. Regarding the cadmium and lead contents, all the samples complied with the maximum permitted limits. For mercury, a single sample exceeded the maximum value established in Regulation (EU) 2018/73 for wild mushrooms. In the case of methylmercury, the highest amount represents 13% of the total mercury in one sample. In the rest of the cases, the concentration found was negligible.
{"title":"Study of Heavy Metals and Methyl-Mercury in Fungi in Markets of Madrid","authors":"Javier Peinador Asensio","doi":"10.56530/spectroscopy.zf9975m6","DOIUrl":"https://doi.org/10.56530/spectroscopy.zf9975m6","url":null,"abstract":"In this study, 48 different wild and cultivated mushrooms were purchased in local markets in Madrid and provided by trusted specialists from the Mycological Society of Madrid. Cadmium, mercury, and lead were determined by inductively coupled plasma–mass spectrometry (ICP-MS) in samples previously digested in a microwave oven. Methylmercury (MeHg) was determined by liquid chromatography separation (HPLC) combined with ICP-MS after microwave-assisted extraction. Regarding the cadmium and lead contents, all the samples complied with the maximum permitted limits. For mercury, a single sample exceeded the maximum value established in Regulation (EU) 2018/73 for wild mushrooms. In the case of methylmercury, the highest amount represents 13% of the total mercury in one sample. In the rest of the cases, the concentration found was negligible.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135394147","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}
Pub Date : 2023-09-01DOI: 10.56530/spectroscopy.ii4190k9
Lujuan Yang, Haoran Fan, Peng Shang, Ying Sun, Wenli Tian, Gang Ma
Fourier transform infrared (FT-IR) spectroscopy has attracted great attention in the field of disease diagnostics for many years. Yet, the clinical translation of FT-IR spectroscopy has been rather slow because of several bottlenecks. This work explores the potential of aluminum foil-assisted attenuated total reflectance-FT-IR (ATR-FT-IR) spectroscopy, which is a simple and economical FT-IR sampling technique, to detect acute kidney injury (AKI) induced by gentamicin in a rat model. It was found that partial least squares-discriminant analysis (PLS-DA) could successfully discriminate between the AKI status and the healthy status with the plasma samples of the rats. An in-depth discussion on the advantages of aluminum-foil-assisted ATR-FT-IR spectroscopy in FT-IR-based disease diagnostics is also provided.
{"title":"Detection of Acute Kidney Injury Induced by Gentamicin in a Rat Model by Aluminum-Foil-Assisted ATR-FT-IR Spectroscopy","authors":"Lujuan Yang, Haoran Fan, Peng Shang, Ying Sun, Wenli Tian, Gang Ma","doi":"10.56530/spectroscopy.ii4190k9","DOIUrl":"https://doi.org/10.56530/spectroscopy.ii4190k9","url":null,"abstract":"Fourier transform infrared (FT-IR) spectroscopy has attracted great attention in the field of disease diagnostics for many years. Yet, the clinical translation of FT-IR spectroscopy has been rather slow because of several bottlenecks. This work explores the potential of aluminum foil-assisted attenuated total reflectance-FT-IR (ATR-FT-IR) spectroscopy, which is a simple and economical FT-IR sampling technique, to detect acute kidney injury (AKI) induced by gentamicin in a rat model. It was found that partial least squares-discriminant analysis (PLS-DA) could successfully discriminate between the AKI status and the healthy status with the plasma samples of the rats. An in-depth discussion on the advantages of aluminum-foil-assisted ATR-FT-IR spectroscopy in FT-IR-based disease diagnostics is also provided.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"14 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135248886","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}
Pub Date : 2023-09-01DOI: 10.56530/spectroscopy.cm8586x8
William M. Geiger, Ed McCurdy, Mark Kelinske
Gas chromatography (GC) coupled to inductively coupled plasma–mass spectrometry (ICP-MS) is a powerful and flexible analytical solution that is well-established for measuring organometallic compounds such as organotin, organomercury, and organolead in environmental samples, foodstuffs, and consumer products. GC–ICP-MS is also used for industrial applications, such as monitoring catalyst poisons and environmental contaminant elements in petrochemical processing and plastics manufacturing. The semiconductor industry uses a range of high-purity specialty gases and volatile liquids as precursors in wafer substrate production, and for processes such as plasma etching and deposition of thin films by chemical vapor deposition (CVD). Semiconductor manufacturers are constantly developing new integrated circuit (IC) chips with smaller sizes, higher speeds, lower power consumptions, and greater transistor densities. This trend means that contaminants must be controlled at even lower levels in process chemicals and precursors. In this article, we show how GC–ICP-MS, particularly using triple quadrupole or tandem ICP-MS (ICP-MS/MS), enables determination of the lowest levels of contaminants in the specialty gases and volatile liquids used to make the most advanced electronic devices.
{"title":"GC-ICP-MS for Process and Quality Control in Semiconductor Manufacturing","authors":"William M. Geiger, Ed McCurdy, Mark Kelinske","doi":"10.56530/spectroscopy.cm8586x8","DOIUrl":"https://doi.org/10.56530/spectroscopy.cm8586x8","url":null,"abstract":"Gas chromatography (GC) coupled to inductively coupled plasma–mass spectrometry (ICP-MS) is a powerful and flexible analytical solution that is well-established for measuring organometallic compounds such as organotin, organomercury, and organolead in environmental samples, foodstuffs, and consumer products. GC–ICP-MS is also used for industrial applications, such as monitoring catalyst poisons and environmental contaminant elements in petrochemical processing and plastics manufacturing. The semiconductor industry uses a range of high-purity specialty gases and volatile liquids as precursors in wafer substrate production, and for processes such as plasma etching and deposition of thin films by chemical vapor deposition (CVD). Semiconductor manufacturers are constantly developing new integrated circuit (IC) chips with smaller sizes, higher speeds, lower power consumptions, and greater transistor densities. This trend means that contaminants must be controlled at even lower levels in process chemicals and precursors. In this article, we show how GC–ICP-MS, particularly using triple quadrupole or tandem ICP-MS (ICP-MS/MS), enables determination of the lowest levels of contaminants in the specialty gases and volatile liquids used to make the most advanced electronic devices.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"60 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135394248","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}
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