In this chapter we review recent advances in theoretical methods to understand and rationalize anharmonic vibrational spectroscopy (IR-MPD and IR-PD) and collision induced dissociations (CID) in the gas phase. We focused our attention on the application of molecular dynamics-based methods. DFT-based molecular dynamics was shown to be able to reproduce InfraRed Multi-Photon Dissociation (IR-MPD)...

The present study was designed to investigate the potential of Fourier transform infrared (FT-IR) spectroscopy to identify Trueperella (T.) pyogenes isolated from bovine clinical mastitis. FT-IR spectroscopy was applied to 57 isolates obtained from 55 cows in a period from 2009 to 2012. Prior to FT-IR spectroscopy these isolates were identified by phenotypic and genotypic properties, also inclu...

BACKGROUND Fourier transform infrared (FT-IR) spectroscopy is an effective tool for investigation of chemical changes at the molecular level. We previously demonstrated that FT-IR spectroscopy can reliably distinguish multiple types of carcinoma from healthy tissue. Because various stomach diseases are common, it is important to explore a noninvasive and rapid method to detect malignancy and ga...

background: the seminal plasma is an excellent source for noninvasive detection of spermatogenesis. the seminal plasma of normospermic and azoospermic men has been analyzed for detection of spermatogenesis. methods: optical spectroscopy (attenuated total reflectance-infrared spectroscopy (atr-ir) and fourier transform infrared spectroscopy (ft-ir) has been used to analyze the seminal plasma and...

Vibrational spectroscopy has produced valuable information for biomedical research owing to its label-free and high-throughput capabilities. However, the complexity of large number variables spectral datasets seen increasing application multivariate analysis (MVA) machine learning algorithms in recent years. In particular, use these techniques applied IR spectra biological samples been demonstr...

Speciation of complex mixtures of trace explosives presents a formidable challenge for sensors that rely on chemoselective interfaces due to the unspecific nature of weak intermolecular interactions. Nanomechanical infrared (IR) spectroscopy provides higher selectivity in molecular detection without using chemoselective interfaces by measuring the photothermal effect of adsorbed molecules on a ...

BACKGROUND Heat-treatment of colostrum is a method developed to reduce calf exposure to pathogens. Infrared (IR) spectroscopy and Brix refractometers can be used for measuring colostral IgG concentration and assessing colostrum quality. OBJECTIVES To determine the impact of heat-treatment on accuracy of IR spectroscopy and Brix refractometers for measuring colostral IgG concentration and asse...

A lead zirconate titanate (PZT;Pb(Zr0.52Ti0.48)O₃) layer embedded infrared (IR) detector decorated with wavelength-selective plasmonic crystals has been investigated for high-performance non-dispersive infrared (NDIR) spectroscopy. A plasmonic IR detector with an enhanced IR absorption band has been designed based on numerical simulations, fabricated by conventional microfabrication techniques,...