6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

/pdf/quantum-mechanical-continuum-solvation-models-3edv963g14.pdf

Quantum mechanical continuum solvation models.

This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

/pdf/the-hitran-2008-molecular-spectroscopic-database-1ud8clpej3.pdf

The HITRAN 2008 molecular spectroscopic database

Jenny Schneider,*,† Masaya Matsuoka,‡ Masato Takeuchi,‡ Jinlong Zhang, Yu Horiuchi,‡ Masakazu Anpo,‡ and Detlef W. Bahnemann*,† †Institut fur Technische Chemie, Leibniz Universitaẗ Hannover, Callinstrasse 3, D-30167 Hannover, Germany ‡Faculty of Engineering, Osaka Prefecture University, 1 Gakuen-cho, Sakai Osaka 599-8531, Japan Key Lab for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, China

Understanding TiO2 photocatalysis: mechanisms and materials.

In this work we investigated the antibacterial properties of differently shaped silver nanoparticles against the gram-negative bacterium Escherichia coli, both in liquid systems and on agar plates. Energy-filtering transmission electron microscopy images revealed considerable changes in the cell membranes upon treatment, resulting in cell death. Truncated triangular silver nanoplates with a {111} lattice plane as the basal plane displayed the strongest biocidal action, compared with spherical and rod-shaped nanoparticles and with Ag+ (in the form of AgNO3). It is proposed that nanoscale size and the presence of a {111} plane combine to promote this biocidal property. To our knowledge, this is the first comparative study on the bactericidal properties of silver nanoparticles of different shapes, and our results demonstrate that silver nanoparticles undergo a shape-dependent interaction with the gram-negative organism E. coli.

http://www.omnis-mg.hr/Radovi/EC-oblik-koreja.pdf

Does the antibacterial activity of silver nanoparticles depend on the shape of the nanoparticle? A study of the Gram-negative bacterium Escherichia coli.

Infrared spectroscopy of proteins.

The use of multiple calibration sets in partial least squares (PLS) regression was proposed to improve the quantitative determination of NH3 over wide concentration ranges from open-path Fourier transform infrared (OP/FT-IR) spectra. The spectra were measured near animal farms, where the path-integrated concentration of NH3 can fluctuate from nearly zero to as high as approximately 1000 ppm-m. PLS regression with a single calibration set did not cover such a large concentration range effectively, and the quantitative accuracy was degraded due to the nonlinear relationship between concentration and absorbance for spectra measured at low resolution (1 cm–1 and poorer.) In PLS regression with multiple calibration sets, each calibration set covers a part of the entire concentration range, which significantly decreases the serious nonlinearity problem in PLS regression occurring when only a single calibration set is used. The relative error was reduced from approximately 6% to below 2%, and the best results were obtained with four calibration sets, each covering one quarter of the entire concentration range. It was also found that it was possible to build the multiple calibration sets easily and efficiently without extra measurements.

/pdf/using-multiple-calibration-sets-to-improve-the-quantitative-55t184ms8y.pdf

Using multiple calibration sets to improve the quantitative accuracy of partial least squares (PLS) regression on open-path Fourier transform infrared (OP/FT-IR) spectra of ammonia over wide concentration ranges.

The sections in this article are


Introduction
Instrumental Effects
Laser Output
Filter Effects
Shifts in the Wavenumber Scale
Aliasing
Multi-Passing Errors
Detector Effects
Noise Effects
Dark Noise
“Hot Pixels” and Cosmic Rays
Summary


Effect of Sample
Introduction
Sample Heating
Fluorescence
Matrix Absorption


Sampling
Introduction
Ambient Lighting
Air
Sample Support Surfaces
Sample Containers – Glass
Sample Movement
Confocal Depth Analysis
Polarization


Summary
Acknowledgments

Anomalies and Artifacts in Raman Spectroscopy

Measurements of the diffuse reflectance spectra of powdered materials in the ultraviolet and visible region of the spectrum have been performed for many years. Ultraviolet-visible reflection spectra have been used for colorimetry, and qualitative and quantitative analysis. Instruments for the accurate measurement of diffuse reflectance spectra in this region frequently incorporate a monochromator together with an integrating sphere for the collection of radiation diffusely reflected from the sample. Although an integrating sphere generally allows photometrically accurate results to be obtained, its efficiency is so low that the signal-to-noise ratio (SNR) of spectra measured this way may be more than two orders of magnitude lower than the SNR of spectra measured by direct transmittance.

Infrared analysis by diffuse reflectance spectrometry

The principles of dual-beam FT-IR vibrational circular dichroism (VCD) spectrometry are described. Results from this technique are presented and compared to the results from double modulation FT-IR spectrometry. Performance of dual-beam FT-IR VCD measurements are evaluated for signal-to-noise ratio and optical alignment. The use of Fresnel rhombs for mid-infrared circular dichroism spectrometry is described for the first time.

Vibrational Circular Dichroism Measurements by Optical Subtraction FT-IR Spectrometry

VOLUME 1: THEORY AND INSTRUMENTATION Introduction to the Theory and Practice of Vibrational Spectroscopy Instrumentation for Mid- and Far-infrared Spectroscopy Instrumentation for Near-infrared Spectroscopy Instrumentation for Raman Spectroscopy Time-resolved Spectroscopy Dichroism and Optical Activity in Vibrational Spectroscopy Surface-enhanced Vibrational Spectroscopy Other Instrumental Approaches for Vibrational Spectroscopy Calibration Procedures and Standards for Vibrational Spectroscopy VOLUME 2: SAMPLING TECHNIQUES Mid- and Near-infrared Transmission Spectroscopy Mid-infrared External Reflection Spectroscopy Mid-infrared Internal Reflection Spectroscopy Diffuse Reflection Spectroscopy Other IR Sampling Techniques Raman Spectroscopy Low Temperature and High Pressure Sampling Techniques Microscopy Depth profiling by Vibrational Spectroscopy Optical Conduits for Vibrational Specroscopy Hyphenated Techniques Atmospheric VOLUME 3: SAMPLE CHARACTERIZATION AND SPECTRAL DATA PROCESSING Spectra-Structure Correlations Group Theoretical and Numerical Approaches to the Calculation of Vibrational Spectra Discrimant Analysis Two-dimensional (2D) Analysis Spectral Enhancement and Band Resolution Techniques Quantitative Analysis Anomalies, Atifacts and Common Errors in Using Vibrational Spectroscopy Techniques Glossary VOLUME 4: APPLICATIONS IN INDUSTRY, MATERIALS AND THE PHYSICAL SCIENCES Analysis and Characterization of Polymers and Rubbers Rheo-optical Measurements of Polymers and Rubbers Materials Science Spectoelectrochemistry Process Vibrational Spectroscopy Atmospheric and Astronomical Vibrational Spectroscopy Industrial Applications of Vibrational Spectroscopy Forensic Applications of Vibrational Spectroscopy Catalysis Other Applications of Vibrational Spectroscopy Vibrational Spectroscopy in Education VOLUME 5: APPLICATIONS IN LIFE, PHARMACEUTICAL AND NATURAL SCIENCES Biomedical Applications Biochemical Applications Pharmaceutical Applications Food Science Agricultural Applications Abbreviations and Acronyms, Glossary, List of Contributors and Subject Index

Peter R. Griffiths

Papers

Using multiple calibration sets to improve the quantitative accuracy of partial least squares (PLS) regression on open-path Fourier transform infrared (OP/FT-IR) spectra of ammonia over wide concentration ranges.

Anomalies and Artifacts in Raman Spectroscopy

Infrared analysis by diffuse reflectance spectrometry

Vibrational Circular Dichroism Measurements by Optical Subtraction FT-IR Spectrometry

Applications in life, pharmaceutical and natural sciences