Fourier-transform infrared (FT-IR) spectroscopy with the attenuated total reflectance (ATR) technique was used to classify 14 samples (11 species) from three moss families (Mielichhoferiaceae, Bryaceae, and Mniaceae). The FT-IR spectra ranging from 4000 cm−1 to 650 cm−1 of the 14 samples were obtained. To group the spectra according to their spectral similarity in a dendrogram, cluster analysis and principal component analysis (PCA) were performed. Cluster analysis combined with PCA was used to give a rough result of classification among the moss samples. However, some species belonging to the same genus exhibited very similar chemical components and similar FT-IR spectra. Discrete wavelet transform (DWT) was used to enhance the differences among species with similar chemical components and FT-IR spectra. Three scales were selected as the feature-extracting space in the DWT domain. Results showed that FT-IR spectroscopy combined with chemometrics was suitable for a systematic research classification of bryophytes.
{"title":"Efficient Discrimination of Some Moss Species by Fourier Transform Infrared Spectroscopy and Chemometrics","authors":"Zhen Cao, Zhenjie Wang, De Gao, Yongying Liu, Dongmei Xu, Peng Xu","doi":"10.56530/spectroscopy.bc8073t9","DOIUrl":"https://doi.org/10.56530/spectroscopy.bc8073t9","url":null,"abstract":"Fourier-transform infrared (FT-IR) spectroscopy with the attenuated total reflectance (ATR) technique was used to classify 14 samples (11 species) from three moss families (Mielichhoferiaceae, Bryaceae, and Mniaceae). The FT-IR spectra ranging from 4000 cm−1 to 650 cm−1 of the 14 samples were obtained. To group the spectra according to their spectral similarity in a dendrogram, cluster analysis and principal component analysis (PCA) were performed. Cluster analysis combined with PCA was used to give a rough result of classification among the moss samples. However, some species belonging to the same genus exhibited very similar chemical components and similar FT-IR spectra. Discrete wavelet transform (DWT) was used to enhance the differences among species with similar chemical components and FT-IR spectra. Three scales were selected as the feature-extracting space in the DWT domain. Results showed that FT-IR spectroscopy combined with chemometrics was suitable for a systematic research classification of bryophytes.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"48 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136246469","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 : 2023-03-01DOI: 10.56530/spectroscopy.ut5582o5
Robert J. Thomas
The year 2023 marks the 40th anniversary of the commercialization of inductively coupled plasma mass spectrometry (ICP-MS). Today, there are close to 2000 ICP-MS systems installed worldwide every year, representing around $400M in annual sales. These instruments are used for a wide variety of applications, from routine, high-throughput multielement analysis to more complex tasks, such as trace element speciation studies with high-performance liquid chromatography and monitoring of nanoparticles. My column this month will look at the evolving ICP-MS marketplace, highlighting current application trends (compared to other analytical spectroscopy techniques), and where the technique might be heading 5–10 years from now.
{"title":"40 Years Old and Still Solving Problems: Evolution of the ICP-MS Application Landscape","authors":"Robert J. Thomas","doi":"10.56530/spectroscopy.ut5582o5","DOIUrl":"https://doi.org/10.56530/spectroscopy.ut5582o5","url":null,"abstract":"The year 2023 marks the 40th anniversary of the commercialization of inductively coupled plasma mass spectrometry (ICP-MS). Today, there are close to 2000 ICP-MS systems installed worldwide every year, representing around $400M in annual sales. These instruments are used for a wide variety of applications, from routine, high-throughput multielement analysis to more complex tasks, such as trace element speciation studies with high-performance liquid chromatography and monitoring of nanoparticles. My column this month will look at the evolving ICP-MS marketplace, highlighting current application trends (compared to other analytical spectroscopy techniques), and where the technique might be heading 5–10 years from now.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"62 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90098910","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 : 2023-03-01DOI: 10.56530/spectroscopy.it6969c6
J. Chasse
Offering the high spectral resolution of conventional Raman spectroscopy combined with reduced acquisition time, multiplex coherent anti-Stokes Raman scattering (MCARS) microspectroscopy using sub-nanosecond laser pulses has been accepted as a mature and straightforward technology for label-free bioimaging. In a recently published paper, Philippe Leproux and associates have introduced the combination of the MCARS imaging technique with unsupervised data analysis based on multivariate curve resolution (MCR). Leproux spoke to Spectroscopy about combining the techniques, as well as discussing the potential of the results.
{"title":"Coherent Anti-Stokes Raman Scattering Cell Imaging and Segmentation with Unsupervised Data Analysis","authors":"J. Chasse","doi":"10.56530/spectroscopy.it6969c6","DOIUrl":"https://doi.org/10.56530/spectroscopy.it6969c6","url":null,"abstract":"Offering the high spectral resolution of conventional Raman spectroscopy combined with reduced acquisition time, multiplex coherent anti-Stokes Raman scattering (MCARS) microspectroscopy using sub-nanosecond laser pulses has been accepted as a mature and straightforward technology for label-free bioimaging. In a recently published paper, Philippe Leproux and associates have introduced the combination of the MCARS imaging technique with unsupervised data analysis based on multivariate curve resolution (MCR). Leproux spoke to Spectroscopy about combining the techniques, as well as discussing the potential of the results.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"35 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84576928","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 : 2023-03-01DOI: 10.56530/spectroscopy.uk4971l2
Edmond Biba, H. Pappa
The U.S. Pharmacopeia (USP) is a non-profit scientific organization whose mission is to improve global public health through public standards and related programs that ensure the quality, safety and benefits of medicines and foods. Vibrational spectroscopy is an analytical tool that is used in the United States Pharmacopeia and National Formulary (USP–NF) and has been since the 1950s. We explain the organization of the documentation within the USP–NF and how vibrational spectroscopy plays an important role in this regulatory document collection.
{"title":"Spectroscopy and Spectroscopic Analytical Techniques in the United States Pharmacopeia–National Formulary (USP–NF)","authors":"Edmond Biba, H. Pappa","doi":"10.56530/spectroscopy.uk4971l2","DOIUrl":"https://doi.org/10.56530/spectroscopy.uk4971l2","url":null,"abstract":"The U.S. Pharmacopeia (USP) is a non-profit scientific organization whose mission is to improve global public health through public standards and related programs that ensure the quality, safety and benefits of medicines and foods. Vibrational spectroscopy is an analytical tool that is used in the United States Pharmacopeia and National Formulary (USP–NF) and has been since the 1950s. We explain the organization of the documentation within the USP–NF and how vibrational spectroscopy plays an important role in this regulatory document collection.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"43 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81702334","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 : 2023-03-01DOI: 10.56530/spectroscopy.vy4589p9
W. Wetzel
The past year was a unique and challenging one for spectroscopists. With talk about a global recession—and several countries already reporting economic recessions—greater uncertainty in the job market was on the mind of many. For this 2023 edition of our annual salary and employment survey, we gathered information about average salaries and compared those numbers to previous years. We also addressed broad trends in the global economy, asking respondents to offer their thoughts on whether they think a recession is already impacting their country, and how they are responding to current economic conditions. The results reveal that anxiety about the global economy is on the minds of many spectroscopists. We present these results in the text and graphics below.
{"title":"The 2023 Spectroscopy Employment and Salary Survey: Is a Recession Looming—Or Even Already Here?","authors":"W. Wetzel","doi":"10.56530/spectroscopy.vy4589p9","DOIUrl":"https://doi.org/10.56530/spectroscopy.vy4589p9","url":null,"abstract":"The past year was a unique and challenging one for spectroscopists. With talk about a global recession—and several countries already reporting economic recessions—greater uncertainty in the job market was on the mind of many. For this 2023 edition of our annual salary and employment survey, we gathered information about average salaries and compared those numbers to previous years. We also addressed broad trends in the global economy, asking respondents to offer their thoughts on whether they think a recession is already impacting their country, and how they are responding to current economic conditions. The results reveal that anxiety about the global economy is on the minds of many spectroscopists. We present these results in the text and graphics below.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"22 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84146660","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 : 2023-03-01DOI: 10.56530/spectroscopy.pk3974j5
L. Mcdermott
Many applications of process analytical technologies (PAT) use spectroscopic measurements that are based on prediction models. The accuracy of the models can be affected by a number of factors such as aging equipment, slight changes in the active pharmaceutical ingredient (API) or excipients, or previously unidentified process variations. Because models are living documents and must reflect the changes in the process to remain accurate, the models need to be updated and managed. This summary describes how one major pharmaceutical company approaches the challenges of managing these models.
{"title":"Process Analytical Technology (PAT) Model Lifecycle Management","authors":"L. Mcdermott","doi":"10.56530/spectroscopy.pk3974j5","DOIUrl":"https://doi.org/10.56530/spectroscopy.pk3974j5","url":null,"abstract":"Many applications of process analytical technologies (PAT) use spectroscopic measurements that are based on prediction models. The accuracy of the models can be affected by a number of factors such as aging equipment, slight changes in the active pharmaceutical ingredient (API) or excipients, or previously unidentified process variations. Because models are living documents and must reflect the changes in the process to remain accurate, the models need to be updated and managed. This summary describes how one major pharmaceutical company approaches the challenges of managing these models.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"55 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76413103","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 : 2023-02-01DOI: 10.56530/spectroscopy.no9482l2
N. Hazel, J. Orejas, S. Ray
The solution-cathode glow discharge (SCGD) is a low-power, atmospheric-pressure, ambient-atmosphere microplasma that is proving to be a proficient excitation source for atomic emission spectroscopy (AES). The analytical figures of merit of SCGD-AES experiments often compete with established, conventional approaches despite the fact that it is a simple, small, low-cost instrument. The operating principles of the SCGD are reviewed here, including experimental operating parameters, plasma conditions, analytical performance, matrix interferences, and application examples.
{"title":"Solution-Based Glow Discharges for Atomic Emission Spectroscopy Come of Age","authors":"N. Hazel, J. Orejas, S. Ray","doi":"10.56530/spectroscopy.no9482l2","DOIUrl":"https://doi.org/10.56530/spectroscopy.no9482l2","url":null,"abstract":"The solution-cathode glow discharge (SCGD) is a low-power, atmospheric-pressure, ambient-atmosphere microplasma that is proving to be a proficient excitation source for atomic emission spectroscopy (AES). The analytical figures of merit of SCGD-AES experiments often compete with established, conventional approaches despite the fact that it is a simple, small, low-cost instrument. The operating principles of the SCGD are reviewed here, including experimental operating parameters, plasma conditions, analytical performance, matrix interferences, and application examples.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"8 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88101792","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 : 2023-02-01DOI: 10.56530/spectroscopy.uw8474c3
Cong Liu, Jiayan Jiang, Jianguo Jiang, Zhongzheng Zhou, Shu Ye
Automatic coal-rock recognition (ACRR) is of considerable theoretical and practical significance for unmanned coal mining. To the best of our knowledge, this is the first study to assess laser-induced breakdown spectroscopy (LIBS) combined with an artificial neural network (ANN) for automatic coal-rock recognition. Each sample in this study was subjected to LIBS testing and spectrum collection 20 times in the air, and the average value was taken as the LIBS data. Spectral data were optimized and dimensionality reduction was performed using partial least-squares discriminant analysis (PLS-DA). The 10 selected wavelength lines were used to construct a simplified spectral model (SSM). The ANN based on SSM was designed to classify the coal and rock. The results demonstrated that LIBS combined with an ANN has a high recognition accuracy rate, providing a rapid and accurate coal-rock recognition method for unmanned coal mining.
{"title":"Automatic Coal-Rock Recognition by Laser-Induced Breakdown Spectroscopy Combined with an Artificial Neural Network","authors":"Cong Liu, Jiayan Jiang, Jianguo Jiang, Zhongzheng Zhou, Shu Ye","doi":"10.56530/spectroscopy.uw8474c3","DOIUrl":"https://doi.org/10.56530/spectroscopy.uw8474c3","url":null,"abstract":"Automatic coal-rock recognition (ACRR) is of considerable theoretical and practical significance for unmanned coal mining. To the best of our knowledge, this is the first study to assess laser-induced breakdown spectroscopy (LIBS) combined with an artificial neural network (ANN) for automatic coal-rock recognition. Each sample in this study was subjected to LIBS testing and spectrum collection 20 times in the air, and the average value was taken as the LIBS data. Spectral data were optimized and dimensionality reduction was performed using partial least-squares discriminant analysis (PLS-DA). The 10 selected wavelength lines were used to construct a simplified spectral model (SSM). The ANN based on SSM was designed to classify the coal and rock. The results demonstrated that LIBS combined with an ANN has a high recognition accuracy rate, providing a rapid and accurate coal-rock recognition method for unmanned coal mining.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"58 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80172711","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 : 2023-02-01DOI: 10.56530/spectroscopy.og4284z8
Jerry Workman, H. Mark
Artificial intelligence (AI), and its subfield machine learning (ML), are major buzzwords in today’s technology world. In a two-part series, let’s begin to take a look under the hood and behind the scenes to see what AI is and its applicability to analytical chemistry and spectroscopy for future discussion and elaboration. What are the benefits and limitations, as well as the praises and detractions, of AI? How does AI relate to chemometrics?
{"title":"Artificial Intelligence in Analytical Spectroscopy, Part I: Basic Concepts and Discussion","authors":"Jerry Workman, H. Mark","doi":"10.56530/spectroscopy.og4284z8","DOIUrl":"https://doi.org/10.56530/spectroscopy.og4284z8","url":null,"abstract":"Artificial intelligence (AI), and its subfield machine learning (ML), are major buzzwords in today’s technology world. In a two-part series, let’s begin to take a look under the hood and behind the scenes to see what AI is and its applicability to analytical chemistry and spectroscopy for future discussion and elaboration. What are the benefits and limitations, as well as the praises and detractions, of AI? How does AI relate to chemometrics?","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"20 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91004215","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 : 2023-01-01DOI: 10.56530/spectroscopy.ja8969s2
S. Assi, Ismail Abbas, Karolina Kielisczyzk, Olivia Wade, B. Arafat
Handheld Raman spectroscopy offers a rapid and mobile technique for determining drugs nondestructively. The technique offers further advantage for analyzing drug products (DPs) thanks to its ability to measure samples through packaging, thus preserving evidence integrity and continuity. This research evaluated the use of handheld Fourier transform (FT)-Raman spectroscopy for characterization of street DPs (n = 254) of diverse formulations. Raman spectra of DPs inside their packaging were collected and matched against the instrumental in-built library, and then exported to Matlab 2020a for offline spectral interpretation. Reference analysis was confirmed using gas chromatography–mass spectrometry (GC–MS) and infrared (IR) spectroscopy. The main drugs present were 1,3-trifluoro- methylphenylpiperazine, cocaine, ketamine, 3,4-methylenedioxymethamfetamine, mephedrone, and 1-benzylpiprerazine. The main impurities present in DPs were benzocaine, caffeine, and lactose. The impurities affected the Raman signature (enhanced or inhibited) of DPs, enabling profiling of DPs and visualizing patterns among different products. These latter patterns were featured in the similarities highlighted by the correlation coefficient values between different DPs, and by adjacent clusters of different DPs envisaged in the principal component analysis scores plot.
{"title":"Characterization of Street Drugs Using Handheld Fourier Transform Raman Spectroscopy","authors":"S. Assi, Ismail Abbas, Karolina Kielisczyzk, Olivia Wade, B. Arafat","doi":"10.56530/spectroscopy.ja8969s2","DOIUrl":"https://doi.org/10.56530/spectroscopy.ja8969s2","url":null,"abstract":"Handheld Raman spectroscopy offers a rapid and mobile technique for determining drugs nondestructively. The technique offers further advantage for analyzing drug products (DPs) thanks to its ability to measure samples through packaging, thus preserving evidence integrity and continuity. This research evaluated the use of handheld Fourier transform (FT)-Raman spectroscopy for characterization of street DPs (n = 254) of diverse formulations. Raman spectra of DPs inside their packaging were collected and matched against the instrumental in-built library, and then exported to Matlab 2020a for offline spectral interpretation. Reference analysis was confirmed using gas chromatography–mass spectrometry (GC–MS) and infrared (IR) spectroscopy. The main drugs present were 1,3-trifluoro- methylphenylpiperazine, cocaine, ketamine, 3,4-methylenedioxymethamfetamine, mephedrone, and 1-benzylpiprerazine. The main impurities present in DPs were benzocaine, caffeine, and lactose. The impurities affected the Raman signature (enhanced or inhibited) of DPs, enabling profiling of DPs and visualizing patterns among different products. These latter patterns were featured in the similarities highlighted by the correlation coefficient values between different DPs, and by adjacent clusters of different DPs envisaged in the principal component analysis scores plot.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"2 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77779144","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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