Interview of the Month

Solving Polymer Problems Using IR Spectroscopy

Naoto Nagai, of the Industrial Research Institute of Niigata Prefecture in Japan, has been studying the potential of IR spectroscopy for investigating higher-order structures of polymers. He and his colleagues recently looked at the IR spectra of polyoxymethylene (POM) mold plates and the cause of occasional resin cracks.

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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FT-IR

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.

Alcohols—The Rest of the Story

By Brian C. Smith

Our survey of the spectroscopy of the C–O bond continues. Here, we complete our discussion of alcohols and discuss how to distinguish pure alcohols, alcohol–water mixtures, and pure water from each other.

The C-O Bond, Part I: Introduction and the Infrared Spectroscopy of Alcohols

By Brian C. Smith

The number and position of C-O stretches will help us identify functional groups such as alcohols and ethers, and will help us distinguish between members of the same molecular class.

FT-IR Microscopy with High Spatial Resolution

By Spectroscopy Editors

Kathleen Gough discusses her work to conduct diagnostic tissue imaging with a new thermal source FT-IR system.

The Benzene Fingers, Part II: Let Your Fingers Do the Walking Through the Benzene Fingers

By Brian C. Smith

The benzene fingers are a series of overtone and combination bands that can be used to distinguish substituted benzene rings when other methods do not work.

Raman

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.

Monitoring Polymer Phase Transitions by Combining Rheology and Raman Spectroscopy

By David Drapcho, Jan Philip Plog, Nathan C. Crawford

The in situ combination of rheometry and Raman spectroscopy allows for real-time, synchronized measurement of both physical and chemical material properties.

UV-vis

Overview of High-Efficiency Transmission Gratings for Molecular Spectroscopy

By Thomas Rasmussen

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 Qianxuan Zhang, Qingbo Li, Guangjun Zhang

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 Di Wu, Xiaojing Chen, Yong He

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 A.B. de Haan, R. Wijntje, H.A.J.M. Bevers

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

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.

Rapid Enantiodifferentation of Chiral Organophosphorus Compounds by 31P NMR Spectroscopy in the Presence of α-Cyclodextrin as the Chiral Solvating Agent

By Natalia Kmiecik, Monika Serafin, Tomasz K. Olszewski, Ewa Zymanczyk-Duda

This method, for the evaluation of the enantiomeric purity of particular phosphonate derivatives, offers advantages in terms of cost, simplicity, and measurement speed.

A Priori Performance Estimation of Spatial Filtering in Raman Backscattering Experiments

By Johannes Kiefer, Julia Rüger, Florian M. Zehentbauer

A straightforward numerical approach to estimate the performance of a spatial filter in Raman backscattering spectroscopy has been developed. This approach enabled the authors to determine an optimal hole diameter that balances spatial resolution and signal intensity.

Recent Advances in Pharmaceutical Analysis Using Transmission Raman Spectroscopy

By Julia. A. Griffen, Andrew. W. Owen, Darren Andrews, Pavel Matousek

Transmission Raman spectroscopy overcomes subsampling limitations of conventional Raman spectroscopy and enables rapid noninvasive volumetric analysis of intact pharmaceutical tablets and capsules in a quantitative manner, making it suitable for process and quality control applications.

News

Agilent Technologies Acquires Cobalt Light Systems

Agilent Technologies (Santa Clara, California) has acquired Cobalt Light Systems (Oxfordshire, United Kingdom), a provider of Raman spectroscopic instruments for the pharmaceutical industry, applied markets, and public safety.

Synchrotron Research Center Opens in Jordan

A major international center for scientific research in the Middle East, supported by the International Atomic Energy Agency (IAEA), recently was inaugurated in Jordan.

Gordon F. Kirkbright Bursary Award, 2018

Applications are invited for the 2018 Gordon F. Kirkbright Bursary Award. This prestigious award is given annually to enable a promising student or tenured young scientist of any nation to attend a recognized scientific meeting or visit a place of learning.

SpecTube – Supplier Videos

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ICP/ICP-MS

Single-Particle ICP-MS: A Key Analytical Technique for Characterizing Nanoparticles

By Chady Stephan, Robert Thomas

The single-particle analytical technique can quantitate the difference between ionic and particulate signals, measure the particle concentration (particles per milliliter), and determine the particle size, size distribution, particle agglomeration, and dissolution. As a result, ICP-MS is a key analytical technique in assessing the fate, behavior, and distribution of nanomaterials in the environment.

Automated Flow Injection Coupled with ICP-MS for the Online Determination of Trace Silver in Seawater

By Zuhao Zhu, Airong Zheng

An easily constructed flow injection system can be used with this robust FI-ICP-MS method for daily measurements of silver in seawater in an ordinary ICP-MS laboratory.

Absolute Quantification of Proteins and Peptides by ICP-MS

By Juliusz Bianga, Géry Van Vyncht, Philippe De Raeve, Arnaud Delobel

The accurate determination of protein concentration is a challenge for biopharmaceutical companies when no reference standard is available. This isotope dilution ICP-MS/MS method based on sulfur determination is fast and allows for very accurate determination of a single protein in solution after microwave digestion. The method is tolerant of most matrices used for therapeutic protein formulations and is widely applicable.

Determination of Contaminants in Wine Using an ICP-MS Technique

By Johan Leinders, Uwe Oppermann, Ludivine Fromentoux, Jan Knoop

In this study, red and white wines were investigated using an ICP-MS method and 14 different elements were quantified simultaneously: arsenic, cadmium, cesium, copper, chromium, vanadium, iron, manganese, nickel, lead, selenium, tin, thallium, and zinc. The developed method is highly accurate, regardless of element concentration.

Micronutrient Analysis from Soil to Food: Determination by ICP-OES

By Nick Spivey, Ken Neubauer

Considering the relatively small number of micronutrients in food and soil and that these nutrients are generally present at high levels, ICP-OES offers an excellent compromise of speed, cost, and simplicity for this analysis. Microwave-assisted digestion allows for a nearly unified sample preparation method across all samples.

Mass Spectrometry

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.

Determination of Very Low Abundance Diagnostic Proteins in Serum Using Immunocapture LC–MS/MS

By Léon Reubsaet, Trine Grønhaug Halvorsen

There is growing interest in the determination of endogenous proteins in biological samples for diagnostic purposes, because a concentration increase or decrease of such proteins can allows us to monitor the state of a pathological condition such as cancer. Immunocapture LC–MS/MS analysis combines the workflow of conventional immunological assays with LC–MS analysis. This article describes typical challenges, such as cross reactivity and the mass spectrometer’s dynamic range, as well as the advantages of isoform differentiation and multiplexing.

Detection and Characterization of Extractables in Food Packaging Materials by GC–MS

By Elizabeth M. Humston-Fulmer, Joe Binkley

In this study, general extract screening of food storage materials was done with nontargeted analytical methods to understand what analytes could potentially leach into food or beverages. GC and mass spectral deconvolution effectively separated analytes within the complex mixture and TOF-MS provided full mass range spectral data for identification. This workflow can be used for confident characterization of components present as extractables from food packaging materials.

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