Glossary of methods and terms used in analytical spectroscopy (IUPAC Recommendations 2019)

Recommendations are given concerning the terminology of concepts and methods used in spectroscopy in analytical chemistry, covering nuclear magnetic resonance spectroscopy, atomic spectroscopy, and vibrational spectroscopy.

The essential role of omni-capable research laboratories in advancing analytical spectroscopy

Contemporary analytical methods meet variety of demands originating from a magnitude of directions. This article reviews the current challenges and development trends unfolding at the frontier of analytical chemistry. A magnitude of research articles, conference meetings, and disseminations at scientific symposia take place nowadays. These figures rapidly increase on a year-to-year basis and the analytical strategies become increasingly diverse. Consequently, further advance depends on progressive improvements in the exchange of knowledge and boundary-crossing research. This fact highlights the fundamental role of multidisciplinary research laboratories in pushing the horizon in capabilities of novel methods of analysis. The advances in developing advanced analytical strategies at that accommodate a number of approaches and the resulting integrated analytical strategies are overviewed here.

The fundamental handbook for analytical spectroscopy. Release of the second edition of ‘Chemometrics in spectroscopy’ by Howard Mark and Jerry Workman, Jr. and its impact on the spectroscopic community

In the last year, an event of a marked significance for the spectroscopic community had taken place. The second edition of Chemometrics in spectroscopy, by Howard Mark and Jerry Workman, Jr. has been published. In relation to its first edition, this plausibly the most renowned chemometric-based tutorial book has been significantly expanded with new content covering the substantial progress that has occurred in the field over the last decade. The comprehensive tutorial has been augmented by both the revised and newly added sections exploring the most recent hot topics in analytical spectroscopy. These include, but are not limited to, aspects directly and indirectly corresponding to calibration and spectral transfer, principal components, regression models, classical least squares, units of measure in spectroscopy, clinical data analysis, and other highly relevant topics. In the present short review, we sketch the features and improvements introduced in the re-released epic handbook for chemometricians and spectroscopists, providing the reader with a summary of essential information helpful in deciding whether this book should land in his library shelf.

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study

Melamine (IUPAC: 1,3,5-Triazine-2,4,6-triamine) attracts high attention in analytical vibrational spectroscopy due to its misuse as a food adulterant. Vibrational spectroscopy [infrared (IR) and Raman and near-infrared (NIR) spectroscopy] is a major quality control tool in the detection and quantification of melamine content. The physical background for the measured spectra is not interpreted in analytical spectroscopy using chemometrics. In contrast, quantum mechanical calculations are capable of providing deep and independent insights therein. So far, the NIR region of crystalline melamine has not been studied by quantum mechanical calculations, while the investigations of its IR spectra have remained limited. In the present work, we employed fully anharmonic calculation of the NIR spectrum of melamine based on finite models, and also performed IR spectral simulation by using an infinite crystal model—periodic in three dimensions. This yielded detailed and unambiguous NIR band assignments and revised the previously known IR band assignments. We found that the out-of-plane fundamental transitions, which are essential in the IR region, are markedly more sensitive to out-of-plane inter-molecular interactions of melamine than NIR transitions. Proper description of the chemical surrounding of the molecule of melamine is more important than the anharmonicity of its vibrations. In contrast, the NIR bands mostly arise from in-plane vibrations, and remain surprisingly insensitive to the chemical environment. These findings explain previous observations that were reported in IR and NIR analytical studies of melamine.