Pub Date : 2022-11-01DOI: 10.56530/spectroscopy.va1382h7
Ziniu Zhao, Hui Yan, H. Siesler
Detecting the peroxide value (PV) in oil is significant for people in everyday life, especially as a fast, convenient, and on-site method. To tackle this challenge, the near-infrared (NIR) spectra of oil were collected by a Viavi MicroNIR 1700 handheld NIR spectrometer and a liquid sample transmission accessory. Subsequently to the spectral pretreatment method of standard normal variate (SNV), the sensitive wavelength variables were optimized by the algorithms of competitive adaptive reweighted sampling (CARS), genetic algorithms (GA), and random frog (RF). The results showed that CARS was the best, and the selected variables were used to build the partial least squares (PLS) regression model. The root mean square error (RMSE) values for cross-validation (RMSECV) and prediction (RMSEP) were 0.984 mmol/ kg and 0.950 mmol/kg, respectively, and the corresponding R2cv and R2P were 0.875, and 0.867, respectively. Therefore, the PV of edible oil can be determined easily and quickly with a handheld NIR spectrometer.
{"title":"Rapid Determination of the Peroxide Value of Edible Oil by Handheld NIR Spectroscopy in Combination with Wavelength Variables Selection and PLS Calibration","authors":"Ziniu Zhao, Hui Yan, H. Siesler","doi":"10.56530/spectroscopy.va1382h7","DOIUrl":"https://doi.org/10.56530/spectroscopy.va1382h7","url":null,"abstract":"Detecting the peroxide value (PV) in oil is significant for people in everyday life, especially as a fast, convenient, and on-site method. To tackle this challenge, the near-infrared (NIR) spectra of oil were collected by a Viavi MicroNIR 1700 handheld NIR spectrometer and a liquid sample transmission accessory. Subsequently to the spectral pretreatment method of standard normal variate (SNV), the sensitive wavelength variables were optimized by the algorithms of competitive adaptive reweighted sampling (CARS), genetic algorithms (GA), and random frog (RF). The results showed that CARS was the best, and the selected variables were used to build the partial least squares (PLS) regression model. The root mean square error (RMSE) values for cross-validation (RMSECV) and prediction (RMSEP) were 0.984 mmol/ kg and 0.950 mmol/kg, respectively, and the corresponding R2cv and R2P were 0.875, and 0.867, respectively. Therefore, the PV of edible oil can be determined easily and quickly with a handheld NIR spectrometer.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"44 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85365635","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 : 2022-11-01DOI: 10.56530/spectroscopy.qz5173x6
S. Schill, R. S. McEwan, R. Moffet, J. Marrero, C. Macdonald, E. Winegar
Open-path spectroscopy is known for its ability to provide real-time measurements of dozens of compounds over sampling paths of up to 1000 meters in length. Advances in open-path monitoring technology and data processing techniques, coupled with new regulatory requirements, have greatly increased the acceptance and widespread application of spectroscopy-based open-path measurements. Large industrial facilities adjacent to residential communities are a particular application of interest, because traditional fixed-point analyzers lack the spatial coverage of the open-path instruments. This work discusses technical and practical considerations for the installation and operation of more than 120 open-path analyzers that are currently providing continuous data at several oil refineries in California. Open-path analyzers include ultraviolet differential optical absorbance spectroscopy (UV-DOAS), Fourier transform infrared (FT-IR), and tunable diode laser (TDL) technologies. We will discuss lessons learned from these projects, including fundamental approaches to compound identification, target species detectability, interferences, and data management.
{"title":"Real-World Application of Open-Path UV-DOAS, TDL, and FT-IR Spectroscopy for Air Quality Monitoring at Industrial Facilities","authors":"S. Schill, R. S. McEwan, R. Moffet, J. Marrero, C. Macdonald, E. Winegar","doi":"10.56530/spectroscopy.qz5173x6","DOIUrl":"https://doi.org/10.56530/spectroscopy.qz5173x6","url":null,"abstract":"Open-path spectroscopy is known for its ability to provide real-time measurements of dozens of compounds over sampling paths of up to 1000 meters in length. Advances in open-path monitoring technology and data processing techniques, coupled with new regulatory requirements, have greatly increased the acceptance and widespread application of spectroscopy-based open-path measurements. Large industrial facilities adjacent to residential communities are a particular application of interest, because traditional fixed-point analyzers lack the spatial coverage of the open-path instruments. This work discusses technical and practical considerations for the installation and operation of more than 120 open-path analyzers that are currently providing continuous data at several oil refineries in California. Open-path analyzers include ultraviolet differential optical absorbance spectroscopy (UV-DOAS), Fourier transform infrared (FT-IR), and tunable diode laser (TDL) technologies. We will discuss lessons learned from these projects, including fundamental approaches to compound identification, target species detectability, interferences, and data management.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"41 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78123730","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 : 2022-11-01DOI: 10.56530/spectroscopy.sh9983a2
M. Jackson, Douglas J Perrelli, Jacob T. Shelley, M. K. Donais
Over the course of the 19th century, the former Cataract House Hotel of Niagara Falls, New York, became one of the largest hotels in the region while also serving as an important “station” on the Underground Railroad. A park now occupies the area covering its demolished ruins. Since 2017, archaeological excavations of the site have taken place, led by the Anthropology Department at SUNY Buffalo. Although much is known about the overall design of the Cataract House Hotel, a clearer understanding of its construction phases, as well as its role in the Underground Railroad, could be determined from spectroscopic analysis in tandem with ongoing archaeological investigations. In 2022, in situ data collection was performed on plaster walls at the excavation site using a portable X-ray fluorescence (pXRF) instrument. These elemental data were used in conjunction with archaeological information to form conclusions regarding different construction phases of the hotel. Samples of plaster walls were also collected for further ex situ analyses with pXRF and portable laser-induced breakdown spectroscopy (pLIBS) in a laboratory setting. Future work will include data collection and analysis by additional spectroscopic methods of other artifacts collected at the site, such as pigment samples removed from an unearthed stone step.
{"title":"An Archaeometric Investigation into the Former Cataract House Hotel via Elemental Analysis","authors":"M. Jackson, Douglas J Perrelli, Jacob T. Shelley, M. K. Donais","doi":"10.56530/spectroscopy.sh9983a2","DOIUrl":"https://doi.org/10.56530/spectroscopy.sh9983a2","url":null,"abstract":"Over the course of the 19th century, the former Cataract House Hotel of Niagara Falls, New York, became one of the largest hotels in the region while also serving as an important “station” on the Underground Railroad. A park now occupies the area covering its demolished ruins. Since 2017, archaeological excavations of the site have taken place, led by the Anthropology Department at SUNY Buffalo. Although much is known about the overall design of the Cataract House Hotel, a clearer understanding of its construction phases, as well as its role in the Underground Railroad, could be determined from spectroscopic analysis in tandem with ongoing archaeological investigations. In 2022, in situ data collection was performed on plaster walls at the excavation site using a portable X-ray fluorescence (pXRF) instrument. These elemental data were used in conjunction with archaeological information to form conclusions regarding different construction phases of the hotel. Samples of plaster walls were also collected for further ex situ analyses with pXRF and portable laser-induced breakdown spectroscopy (pLIBS) in a laboratory setting. Future work will include data collection and analysis by additional spectroscopic methods of other artifacts collected at the site, such as pigment samples removed from an unearthed stone step.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"39 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75096105","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 : 2022-10-01DOI: 10.56530/spectroscopy.sq5168u3
E. Montag, S. Buckley
Color is something that most people take for granted. A key assumption in color science is that our perceptions are similar and individual differences are small. Predictable rules, such as additive color mixing, make color modeling possible so that we can describe the richness of color in relatively low-dimensional spaces like red, green, and blue (RGB). Here, we look at how scientists define and calibrate color, various color measurement methods, and issues that arise when attempting to accurately measure and quantify color.
{"title":"Where Perception Meets Reality: The Science of Measuring Color","authors":"E. Montag, S. Buckley","doi":"10.56530/spectroscopy.sq5168u3","DOIUrl":"https://doi.org/10.56530/spectroscopy.sq5168u3","url":null,"abstract":"Color is something that most people take for granted. A key assumption in color science is that our perceptions are similar and individual differences are small. Predictable rules, such as additive color mixing, make color modeling possible so that we can describe the richness of color in relatively low-dimensional spaces like red, green, and blue (RGB). Here, we look at how scientists define and calibrate color, various color measurement methods, and issues that arise when attempting to accurately measure and quantify color.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"16 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74176681","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 : 2022-10-01DOI: 10.56530/spectroscopy.ta9383e3
B. Smith
In the last column, we reviewed the spectroscopy of the carbonyl group and that of ketones. We then analyzed our first C=O containing polymer. In this column, we continue to study C=O containing polymers by first reviewing the spectroscopy of the ester functional group and then analyzing the spectra of several important polyesters. Among the spectra we study is that of polyethylene terephthalate (PET), one of the most economically important polymers in the world.
{"title":"Infrared Spectroscopy of Polymers, VIII: Polyesters and the Rule of Three","authors":"B. Smith","doi":"10.56530/spectroscopy.ta9383e3","DOIUrl":"https://doi.org/10.56530/spectroscopy.ta9383e3","url":null,"abstract":"In the last column, we reviewed the spectroscopy of the carbonyl group and that of ketones. We then analyzed our first C=O containing polymer. In this column, we continue to study C=O containing polymers by first reviewing the spectroscopy of the ester functional group and then analyzing the spectra of several important polyesters. Among the spectra we study is that of polyethylene terephthalate (PET), one of the most economically important polymers in the world.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"13 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75493993","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 : 2022-10-01DOI: 10.56530/spectroscopy.mm1179p4
H. Mark, Jerry Workman
The dichotomy created by the advent of computers and brought up by the title of this column was a major quandary in the early days of the computer revolution, causing major controversy in both the academic and commercial communities involved in the development of modern computer architectures. Even though the controversy was eventually decided (in favor of binary representation; all commercially available computers use a binary internal architecture), echoes of that controversy still affect computer usage today by creating errors when data is transferred between computers, especially in the chemometric world. A close examination of the consequences reveals a previously unexpected error source.
{"title":"Decimal Versus Binary Representation of Numbers in Computers","authors":"H. Mark, Jerry Workman","doi":"10.56530/spectroscopy.mm1179p4","DOIUrl":"https://doi.org/10.56530/spectroscopy.mm1179p4","url":null,"abstract":"The dichotomy created by the advent of computers and brought up by the title of this column was a major quandary in the early days of the computer revolution, causing major controversy in both the academic and commercial communities involved in the development of modern computer architectures. Even though the controversy was eventually decided (in favor of binary representation; all commercially available computers use a binary internal architecture), echoes of that controversy still affect computer usage today by creating errors when data is transferred between computers, especially in the chemometric world. A close examination of the consequences reveals a previously unexpected error source.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"58 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81122814","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 : 2022-10-01DOI: 10.56530/spectroscopy.gq3466f4
Wang Zhao-qun, S. Li, Han Feng, Zhang Xin, Li Hai-su, Su Bi-quan
Based on the H2SO4-Rhodamine B-KBrO3 system, the kinetic fluorescence method was used to determine formaldehyde. The experimental results show that in the sulfuric acid medium, the fading process of oxidized rhodamine B by potassium bromate is inhibited by the catalytic action of formaldehyde. The results showed that the formaldehyde concentration in the range of 0.4 to 4.4 μmol/L had a good linear relationship with lg (IF/I0F) = 0.01385 c (μmol/L) + 0.02353, the correlation coefficient was 0.9974, and the method detection limit was 0.3027 μmol/L. In the determination of formaldehyde in the synthetical water sample and laundry water, the recoveries were 98.68% and 103.20%. The results were consistent with the certified value.
{"title":"Kinetic Fluorimetric Determination of Formaldehyde by Oxidation of Rhodamine B with Potassium Bromate","authors":"Wang Zhao-qun, S. Li, Han Feng, Zhang Xin, Li Hai-su, Su Bi-quan","doi":"10.56530/spectroscopy.gq3466f4","DOIUrl":"https://doi.org/10.56530/spectroscopy.gq3466f4","url":null,"abstract":"Based on the H2SO4-Rhodamine B-KBrO3 system, the kinetic fluorescence method was used to determine formaldehyde. The experimental results show that in the sulfuric acid medium, the fading process of oxidized rhodamine B by potassium bromate is inhibited by the catalytic action of formaldehyde. The results showed that the formaldehyde concentration in the range of 0.4 to 4.4 μmol/L had a good linear relationship with lg (IF/I0F) = 0.01385 c (μmol/L) + 0.02353, the correlation coefficient was 0.9974, and the method detection limit was 0.3027 μmol/L. In the determination of formaldehyde in the synthetical water sample and laundry water, the recoveries were 98.68% and 103.20%. The results were consistent with the certified value.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"16 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83788715","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 : 2022-10-01DOI: 10.56530/spectroscopy.zv7982s5
Liyan Xing
Trace elements can be taken up by crops and animals from the air, water, soil, and food during growth, or introduced during food processing. Although some of these elements are essential macronutrients, others are toxic. Through food consumption, humans are exposed to toxic elements with the risk increasing proportionately to the amount consumed, which can have neurological-, endocrine-, and exocrine-disrupting properties, as well as being potentially genotoxic or carcinogenic. As a result, the contamination of food and water by toxic elements is of great concern because concentrations can be present at trace to ultra-trace levels, requiring sensitive and reliable analytical techniques for accurate measurement. Inductively coupled plasma mass spectrometry (ICP-MS) is a powerful elemental analysis technique with multi-element detection capabilities, low detection limits, high speed of analysis, and wide linear dynamic range. However, it is also susceptible to interfering species, leading to the formation of polyatomic and doubly charged ions. Here, we evaluate the performance characteristics of ICP-MS to carry out the validation procedures and QC requirements defined in AOAC Method 2015.01.
{"title":"Determination of Toxic Elements in Food by ICP-MS Using AOAC Method 2015.01","authors":"Liyan Xing","doi":"10.56530/spectroscopy.zv7982s5","DOIUrl":"https://doi.org/10.56530/spectroscopy.zv7982s5","url":null,"abstract":"Trace elements can be taken up by crops and animals from the air, water, soil, and food during growth, or introduced during food processing. Although some of these elements are essential macronutrients, others are toxic. Through food consumption, humans are exposed to toxic elements with the risk increasing proportionately to the amount consumed, which can have neurological-, endocrine-, and exocrine-disrupting properties, as well as being potentially genotoxic or carcinogenic. As a result, the contamination of food and water by toxic elements is of great concern because concentrations can be present at trace to ultra-trace levels, requiring sensitive and reliable analytical techniques for accurate measurement. Inductively coupled plasma mass spectrometry (ICP-MS) is a powerful elemental analysis technique with multi-element detection capabilities, low detection limits, high speed of analysis, and wide linear dynamic range. However, it is also susceptible to interfering species, leading to the formation of polyatomic and doubly charged ions. Here, we evaluate the performance characteristics of ICP-MS to carry out the validation procedures and QC requirements defined in AOAC Method 2015.01.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"71 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79996645","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 : 2022-09-01DOI: 10.56530/spectroscopy.he8774f8
T. Tague, G. Hall, Nigel Kelly
Using Raman spectroscopy and X-ray fluorescence (XRF) to examine the paint on the floor of Jackson Pollock’s studio reveals a list of pigments—published here for the first time—that could be used to verify the authenticity of the abstract expressionist’s paintings.
{"title":"A Different Kind of Art Analysis","authors":"T. Tague, G. Hall, Nigel Kelly","doi":"10.56530/spectroscopy.he8774f8","DOIUrl":"https://doi.org/10.56530/spectroscopy.he8774f8","url":null,"abstract":"Using Raman spectroscopy and X-ray fluorescence (XRF) to examine the paint on the floor of Jackson Pollock’s studio reveals a list of pigments—published here for the first time—that could be used to verify the authenticity of the abstract expressionist’s paintings.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"22 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86990420","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 : 2022-09-01DOI: 10.56530/spectroscopy.dg3479s9
Jerry Workman
In this Part 3 survey article of atomic spectroscopy instrument components, we look at instrument components and subassemblies used for the special components and terms used in atomic spectroscopy instrumentation for inductively coupled plasma–mass spectrometry (ICP-MS), ICP–optical emission spectrometry (ICP-OES), X-ray fluorescence (XRF), energy-dispersive X-ray spectroscopy (EDX), total reflection X-ray fluorescence (TXRF), and laser-induced breakdown spectroscopy (LIBS). Our “under the hood” look continues as we survey the most typical atomic spectroscopy design components. As we continue publishing our four-part component survey series, we note that tutorial articles, and The Spectroscopy Instrument Components Terminology Guide, posted digitally in February 2022, are available to our readers.
{"title":"A Survey of Basic Instrument Components Used in Spectroscopy, Part 3: Atomic Spectroscopy","authors":"Jerry Workman","doi":"10.56530/spectroscopy.dg3479s9","DOIUrl":"https://doi.org/10.56530/spectroscopy.dg3479s9","url":null,"abstract":"In this Part 3 survey article of atomic spectroscopy instrument components, we look at instrument components and subassemblies used for the special components and terms used in atomic spectroscopy instrumentation for inductively coupled plasma–mass spectrometry (ICP-MS), ICP–optical emission spectrometry (ICP-OES), X-ray fluorescence (XRF), energy-dispersive X-ray spectroscopy (EDX), total reflection X-ray fluorescence (TXRF), and laser-induced breakdown spectroscopy (LIBS). Our “under the hood” look continues as we survey the most typical atomic spectroscopy design components. As we continue publishing our four-part component survey series, we note that tutorial articles, and The Spectroscopy Instrument Components Terminology Guide, posted digitally in February 2022, are available to our readers.","PeriodicalId":21957,"journal":{"name":"Spectroscopy","volume":"180 1","pages":""},"PeriodicalIF":0.5,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77771034","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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