Interview of the Month

In Vivo XRF Analysis of Toxic Elements

In recent years, researchers have been making important developments to advance the effectiveness of spectroscopic techniques for biomedical uses ranging from the identification of infectious agents to measuring the edges of cancerous tumors. X-ray fluorescence (XRF) spectroscopy is among the techniques that can have useful medical applications. David R. Chettle, a professor in the Department of Physics and Astronomy at McMaster University in Hamilton, Ontario, Canada, uses XRF for the in vivo measurement of toxic elements in human subjects, with the goal of developing devices that can be used to investigate the possible health effects of toxin exposure. He recently spoke to us about his research.

Quantum Mechanics

This series of installments from David Ball’s excellent “Baseline” column discusses the relevance of quantum mechanics for spectroscopy and why it is important for spectroscopists to know the basics.

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Detecting Blood on Fabrics: Infrared Diffuse Reflectance Versus Attenuated Total Reflectance FT-IR

By Spectroscopy Editors

In forensic science, the detection of blood on fabric is a very useful tool. Therefore, it is important that the methods used for detecting blood be as accurate as possible. Michael L. Myrick and Stephen L. Morgan, both professors in the Department of Chemistry and Biochemistry at the University of South Carolina, have been investigating the use of infrared (IR) spectroscopy for this purpose, including comparing the effectiveness of infrared diffuse reflectance versus attenuated total reflectance Fourier-transform IR (ATR FT-IR). They recently spoke to Spectroscopy about their recent studies and the critical questions they have been addressing in how IR spectroscopy is used in forensic science.

Solving Polymer Problems Using IR Spectroscopy

By Spectroscopy Editors

Naoto Nagai focuses on solving problems for industry. In this interview, he explains his research to determine the cause of resin cracks in polyoxymethylene mold plates using IR spectroscopy.

Tracking Microplastics in the Environment via FT-IR Microscopy

By Michael Bradley, Suja Sukumaran, Steven Lowry, Stephan Woods

Microplastics from clothing, abrasive action on plastics, or engineered microbeads as found in some exfoliating cosmetics are showing up in many environmental systems. FT-IR microscopy is a useful tool in the analysis of microplastics, providing visual information, particle counts, and particle identification.

Miniaturized MIR and NIR Sensors for Medicinal Plant Quality Control

By Christian W. Huck

This work shows that methods based on miniaturized near- and mid-infrared spectroscopy can be used effectively for the quality control of herbal medicines.

New Developments in 2D IR Advance Medical Research and Materials Analysis

By Spectroscopy Editors

Coherent two-dimensional infrared spectroscopy (2D IR) uses a series of IR femtosecond laser pulses to pump and then probe the response of a system, making it possible to learn much more about the structure and dynamics of molecules than can be seen with one-dimensional IR spectroscopy. The technique’s inventor, Martin T. Zanni of the University of Wisconsin-Madison, discussed 2D IR in a 2013 interview in Spectroscopy (1). Since 2013, Zanni has applied 2D IR spectroscopy to new systems and has started a company, PhaseTech Spectroscopy, Inc., to commercialize the technique.


In Situ Raman Spectroscopy Monitoring of the Reaction of Sulfur Trioxide with Polyethylene Fibers in Chlorinated Solvents

By Xiaoyun Chen, Jasson Patton, Bryan Barton, Jui-Ching Lin, Michael Behr, Zenon Lysenko

The apparent reaction kinetics between SO3 and polyethylene are investigated in various halogenated solvents using in situ Raman spectroscopy with an immersion Raman probe, demonstrating the power of in situ Raman spectroscopy to monitor hazardous reactions.

Carotenoids—Their Resonance Raman Spectra and How They Can Be Helpful in Characterizing a Number of Biological Systems

By Fran Adar

The resonance Raman spectra of carotenoids vary with subtle changes on the functional side groups, making these spectra useful for identifying and characterizing carotenoids.

1064-nm Raman: The Right Choice for Biological Samples?

By Shan Yang, Ozan Akkus, David Creasey

Interference from background fluorescence is a common challenge in Raman analysis. A study of three different types of biological samples was made to compare the ability of 785-nm and 1064-nm excitation to deal with this problem.

Establishing a Calibration Procedure for the Energy-Shift Axis in Diverse Raman Spectrometers

By M.R. Pollard, S. Duraipandian, R. Møller-Nilsen, L. Nielsen

A procedure was developed to calibrate the wavenumber (energy shift) axis in Raman spectrometers, and it was tested in both portable and laboratory-based instruments.

Rapid Surface-Enhanced Raman Spectroscopy Detection of Low-Dose APIs in Pharmaceutical Drugs

By Kristen Frano, Dawn Yang

A simple SERS-based method was used to identify low doses of the APIs alprazolam, codeine, oxycodone, and hydrocodone using a handheld Raman spectrometer.


Overview of High-Efficiency Transmission Gratings for Molecular Spectroscopy

By Spectroscopy Editors

This article provides a basic overview of the capabilities of transmission gratings optimized for molecular spectroscopy.

Scattering Impact Analysis and Correction for Leaf Biochemical Parameter Estimation Using Vis–NIR Spectroscopy

By Spectroscopy Editors

Simulated leaf spectral data were generated to analyze scattering impact and then compared to experimental data to validate the conclusions of the simulation.

An Integration of Modified Uninformative Variable Elimination and Wavelet Packet Transform for Variable Selection

By Spectroscopy Editors

The wavelet packet transform (WPT) combined with the modified uninformative variable elimination (MUVE) method (WPT–MUVE) is proposed to select variables for multivariate calibration of spectral data.

Analysis of Fructose, Glycine, and Triglycine Using HPLC UV-vis Detection and Evaporative Light-Scattering Detection

By Spectroscopy Editors

The development of a method for the simultaneous determination of glycine, triglycine and fructose using UV–vis and evaporative light-scattering detection (ELSD) is described. This was necessary as part of a research project dealing with the recovery of functional peptides from aqueous streams on an industrial scale using adsorption or related technologies. Fructose is barely detectable by UV–vis as it lacks detectable functionalities, while glycine and triglycine are both UV–vis sensitive. An NH2 phase was chosen as a column and separation was obtained within seven minutes on a 250 X 4.6 mm column. Limits of detection are approximately 40 mg fructose/L, 4 mg glycine/L and 0.05 mg triglycine/L. Calibration functions are linear in a range of 40–1400 mg/L for fructose, 5–200 mg/L for glycine and 0.5–70 mg/L for triglycine.

Spectroscopy in Space: Hubble and the Cosmic Origins Spectrograph

By Spectroscopy Editors

In an upcoming spacewalk, shuttle astronauts will swap the Corrective Optics Space Telescope Axial Replacement (COSTAR) device for the new Cosmic Origins Spectrograph (COS).

Peer-Reviewed Articles

Tandem LA–LIBS Coupled to ICP-MS for Comprehensive Analysis of Tumor Samples

By Maximilian Bonta, Szilvia Török, Balazs Döme, Andreas Limbeck

This method demonstrates the excellent suitability of a multimodal approach that combines LA-ICP-MS with LIBS for the analysis of tumor samples, particularly when the standalone techniques cannot detect all the elements of interest.

Determination of Rare Earth Elements in Geological and Agricultural Samples by ICP-OES

By Clarice D. B. Amaral, , Juan A. V. A. Barros, Alex Virgilio, Daniela Schiavo, Ana Rita A. Nogueira, Joaquim A. Nóbrega

This method demonstrates that ICP-OES is a suitable alternative to ICP-MS for the determination of rare earth elements in geological and agricultural samples

In Situ Raman Spectroscopy Monitoring of the Reaction of Sulfur Trioxide with Polyethylene Fibers in Chlorinated Solvents

By Xiaoyun Chen, Jasson Patton, Bryan Barton, Jui-Ching Lin, Michael Behr, Zenon Lysenko

The apparent reaction kinetics between SO3 and polyethylene are investigated in various halogenated solvents using in situ Raman spectroscopy with an immersion Raman probe, demonstrating the power of in situ Raman spectroscopy to monitor hazardous reactions.

Application of Wavelength-Dispersive X-Ray Fluorescence Spectrometry to Biological Samples

By Vivek K. Singh, Pradeep K. Rai, Ashok K. Pathak, Durgesh K. Tripathi, Subhash C. Singh, Jagdish P. Singh

This review assesses the use of WD-XRF spectrometry for the analysis of major and trace levels of heavy and toxic minerals in biological specimens related to agricultural crops and human diseases.

Determination of Elemental Impurities in Antacids by ICP-MS According to the Validation Protocols Defined in USP Chapters <232> and <233> and ICH Q3D Step 4 Guidelines

By Aaron Hineman

Antacids present a unique set of analytical challenges for ICP-MS. These challenges can be overcome with optimized sample preparation and instrumental analytical conditions.


Raman, IR, and GC–MS Analysis of Nutritional Supplements Discussed at New York–New Jersey Meeting of Society for Applied Spectroscopy

At the September 27, 2017, meeting of the New York–New Jersey chapter of the Society for Applied Spectroscopy, Gene Hall, a professor of analytical chemistry at Rutgers, the State University of New Jersey, shared some of his recent work using Raman spectroscopy, mid-infrared (IR) spectroscopy, and gas chromatography–time-of-flight mass spectrometry (GC–TOF-MS) to analyze omega-3 fatty acid supplements marketed for pets.

David A. Bryce Receives Two Awards at SciX 2017

David A. Bryce received the Society for Applied Spectroscopy (SAS) Barbara Stull Graduate Student Award at SciX 2017. The award recognizes a graduate student for outstanding research in spectroscopy. He also is the recipient of the 2017 Coblentz Society’s William G. Fately Student Award, which recognizes outstanding contributions to vibrational spectroscopy during a current PhD program.

Nick Riley Is Recipient of the FACSS Student Award

Nick Riley is the winner of the FACSS Student Award at SciX 2017. He earned his B.S. degree in chemistry and psychology from the University of South Carolina (Columbia, South Carolina) with honors from the South Carolina Honors College, where he was a Robert C. McNair Scholar. He conducted undergraduate research in forensic analytical chemistry with Dr. Stephen L. Morgan and developed a fascination for the instrumentation he used while in the Morgan laboratory. 

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Effective Removal of Isobaric Interferences on Strontium and Lead Using Triple-Quadrupole ICP-MS

By Daniel Kutscher, Simon Lofthouse, Simon Nelms, Shona McSheehy Ducos

Unresolved interferences can lead to biased results in ICP-MS analyses. Here we describe an approach for removing those interferences using reactive gases.

Our Daily Dose of Poison: A Look at Lead in the Food Supply

By Patricia Atkins

How much lead is in our daily lives? We take a look at current research concerning lead in the United States food supply and investigations using ICP-MS into the measurement of high concentrations of lead in food.

Investigating Nanoparticles in the Environment with SP-ICP-MS

By Spectroscopy Editors

There is growing concern about the unknown effects that nanoparticles may have on the environment, especially in drinking water and plants. Single-particle inductively coupled plasma–mass spectrometry (SP-ICP-MS) is emerging as a useful technique for analyzing nanoparticles and their presence in environmental and biological systems. Honglan Shi, a chemistry professor at Missouri University of Science and Technology, and her research group have been using SP-ICP-MS to investigate nanoparticles in drinking water and plant uptake. She recently spoke to Spectroscopy about this work.

Accurate Measurement of Ultrafine Silica Nanoparticles Using ICP-MS/MS

By Ed McCurdy, Michiko Yamanaka, Steve Wilbur

A method to measure ultrafine silica nanoparticles using ICP-MS/MS to control the elemental and polyatomic ion backgrounds is described here.

Optimized ICP-MS Analysis of Elemental Impurities in Semiconductor-Grade Hydrochloric Acid

By Ken Neubauer, Ewa Pruszkowski

A closer look at the use of a cell-based ICP-MS approach that utilizes ion–molecule chemistry to reduce many of the traditional spectral interferences seen in the analysis of high-purity hydrochloric acid used in manufacturing integrated circuits and semiconductor devices

Mass Spectrometry

Mass Spectrometry Techniques to Unravel the Heterogeneity of Glycoproteins

By Asif Shajaha, Parastoo Azadi

Since glycans are responsible for bioactivity, solubility, immunogenicity, and clearance rate from circulation, it is vital to have a detailed map of glycans in therapeutic glycoproteins. Detailed glycoprotein structural analysis must be able to identify the peptide sequence where the glycans are attached as well as the structure of the glycan portion, including oligosaccharide sequence and glycosyl linkages. This article details methods for mass spectrometry experiments on both released glycans (“glycomics”), as well as on intact glycopeptides (“glycoproteomics”) using electron transfer dissociation, high-energy collision dissociation, and collision-induced dissociation fragmentation pathways, which are needed to fully elucidate the structure of glycoproteins.

Gas Chromatography–Mass Spectrometry Characterization of Vegetable Oil–Derived Potent Antimicrobial Agents

By Racha Seemamahannop, Prakash Wadhawa, Shubhen Kapila, Abha Malhotra

Under a suitable thermal oxidation regime, vegetable oils yield a mixture of volatile and semivolatile organics that exhibit very high antimicrobial activities against a variety of microbial species. Volatile and semivolatile products were characterized with GC–MS using electron ionization and chemical ionization. The thermal oxidation of vegetable oils resulted in the formation of an array of short and medium-chain acids, aldehydes, and ketones that act synergistically to yield a potent antimicrobial disinfectant.

Review of the 65th Conference on Mass Spectrometry and Allied Topics

By Cindy Delonas

We present a brief review of this year’s ASMS conference, which took place June 4–8 in Indianapolis, Indiana.

Quantitative Drug Metabolite Profiling without Radiolabels Using HPLC–ICP-MS

By Spectroscopy Editors

In drug development, quantitative determination of a candidate drug and its metabolites in biofluids is an important step. The standard technique for quantitative metabolite profiling is radiolabeling followed by HPLC with radiodetection, but there are disadvantages to this approach, including cost and time, as well as safety and ethical concerns related to administering radiolabeled compounds to humans. Frank Vanhaecke and his research group at Ghent University have been developing an alternative technique, and he recently spoke to us about this work.

Ion Mobility Spectrometers as Chromatographic Detectors

By Zygfryd Witkiewicz, Urszula Gaik, Edyta Budzyńska, Mirosław Maziejuk, Jarosław Puton

Interest in connecting ion mobility spectrometry (IMS) to GC and especially to LC is now growing. One favorable property of IMS is that it can work with ambient pressure and can be easily connected to a gas or liquid chromatograph. Analytical applications of GC–MS and LC–MS are very different and encompass investigations into food, medical science, environment, drugs of abuse, chemical warfare agents, and explosives.

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