Determination of phototoxic furanocoumarins in natural cosmetics using SPE with LC-MS.

Furanocoumarins are a class of naturally occurring phototoxic substances widely spread throughout the Umbelliferae and Rutacea families of plants. Plant extract of these families (e.g.

Author Correction: Simulated NIR spectra as sensitive markers of the structure and interactions in nucleobases.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Quantification of melamine in infant formula using a handheld Raman spectrometer - Performance boost with customized Arduino-controlled rotation setup.

This study investigated the performance of a handheld Raman spectrometer in quantifying melamine in infant formula. Furthermore, the spectrometer's standard stationary sample holder was compared to a custom-built sample rotation unit. The Raman spectra were divided into a calibration set, which was used to construct the partial least squares regression (PLS-R) models, and a test set, which served the purpose of evaluating the model performance with independent samples.

Advances in Near-Infrared Spectroscopy and Related Computational Methods.

Over the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques [...

Simulated NIR spectra as sensitive markers of the structure and interactions in nucleobases.

Near-infrared (near-IR; NIR) spectroscopy is continuously advancing in biophysical and biochemical fields of investigation. For instance, recent progresses in NIR hyperspectral imaging of biological systems may be noted. However, interpretation of NIR bands for biological samples is difficult and creates a considerable barrier in exploring the full potential of NIR spectroscopy in bioscience.

Correction to: Role of MicroRNAs in Anxiety and Anxiety-Related Disorders.

The chapter 'Role of MicroRNAs in Anxiety and Anxiety-Related Disorders' has now been made available open access under a CC BY 4.0 license.

Comparison of Multivariate Regression Models Based on Water- and Carbohydrate-Related Spectral Regions in the Near-Infrared for Aqueous Solutions of Glucose.

The predictive power of the two major water bands centered at 6900 cm - 1 and 5200 cm - 1 in the near-infrared (NIR) region was compared to carbohydrate-related spectral areas located in the first overtone (around 6000 cm - 1 ) and combination (around 4500 cm - 1 ) region using glucose in aqueous solutions as a model substance. For the purpose of optimal coverage of stronger as well as weaker absorbing NIR regions, cells with three different declared optical pathlengths were employed. The sample set consisted of multiple separately prepared batches in the range of 50-200 mmol/L.

Fluorination as tool to improve bioanalytical sensitivity and COX-2-selective antitumor activity of cobalt alkyne complexes.

The cobalt alkyne complex [(prop-2-ynyl)-2-acetoxybenzoate]dicobalthexacarbonyl (Co-ASS) is an auspicious lead, which exhibits its anticancer activity mainly by inhibition of both cyclooxygenases (COX-1 and COX-2). Since COX-2 participates in carcinogenesis, a selective inhibition of that isoenzyme is aimed. To study if fluorination increases the COX-2/COX-1 inhibition ratio of the lead, substitution was respectively performed in the positions 3, 4, 5, and 6 of the aromatic moiety.

Role of MicroRNAs in Anxiety and Anxiety-Related Disorders.

MicroRNAs as critical regulators of gene expression important for functions including neuronal development, synapse formation, and synaptic plasticity have been linked with the regulation of neurobiological systems that underlie anxiety processing in the brain. In this chapter, we give an update on associative evidence linking regulation of microRNAs with anxiety- and trauma-related disorders. Moving beyond correlative research, functional studies have emerged recently that explore causal relationships between microRNA expression and anxiety-like behavior.

Investigations into the use of handheld near-infrared spectrometer and novel semi-automated data analysis for the determination of protein content in different cultivars of Panicum miliaceumL.

A set of 42 millet (panicum miliaceum L.) samples was investigated for its protein content using standard Kjeldahl analysis and near-infrared spectroscopy. The performance of three handheld spectrometers was compared to a benchtop instrument.

A New Approach in Cancer Treatment: Discovery of Chlorido[,'-disalicylidene-1,2-phenylenediamine]iron(III) Complexes as Ferroptosis Inducers.

Chlorido[,'-disalicylidene-1,2-phenylenediamine]iron(III) complexes generate lipid-based ROS and induce ferroptosis in leukemia and neuroblastoma cell lines. The extent of ferroptosis on the mode of action is regulated by simple modifications of the substituents at the 1,2-phenylenediamine moiety. In HL-60 cells, the unsubstituted lead exclusively caused ferroptosis.

Spectra-Structure Correlations in Isotopomers of Ethanol (CXCXOX; X = H, D): Combined Near-Infrared and Anharmonic Computational Study.

The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail. With an exception of few major bands, it is difficult to follow the spectral changes due to complexity of NIR spectra. Recent progress in anharmonic quantum mechanical calculations allows for accurate reconstruction of NIR spectra.

Forensic classification of black inkjet prints using Fourier transform near-infrared spectroscopy and Linear Discriminant Analysis.

This work presents a study regarding the forensic discrimination of black inkjet-printed documents in question. Nondestructive Fourier transform near-infrared (FT-NIR) spectroscopy in combination with supervised classification method Discriminant Analysis (DA); Linear Discriminant Analysis (LDA) and Quadratic Discriminant Analysis (QDA) were utilized to investigate 22 different prints of the three most sold office printer brands. The spectra were acquired using the FT-NIR spectrometer NIRFlex N-500 (Büchi Labortechnik AG, Flawil, Switzerland) with the Fiber Optic Solids measuring cell in the spectral region of 10,000-4000 cm.

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.

Critical Review on the Utilization of Handheld and Portable Raman Spectrometry in Meat Science.

Traditional methods for the determination of meat quality-relevant parameters are rather time-consuming and destructive, whereas spectroscopic methods offer fast and non-invasive measurements. This review critically deals with the application of handheld and portable Raman devices in the meat sector. Some published articles on this topic tend to convey the impression of unrestricted applicability of mentioned devices in this field of research.

Investigations into the Performance of a Novel Pocket-Sized Near-Infrared Spectrometer for Cheese Analysis.

The performance of a newly developed pocket-sized near-infrared (NIR) spectrometer was investigated by analysing 46 cheese samples for their water and fat content, and comparing results with a benchtop NIR device. Additionally, the automated data analysis of the pocket-sized spectrometer and its cloud-based data analysis software, designed for laypeople, was put to the test by comparing performances to a highly sophisticated multivariate data analysis software. All developed partial least squares regression (PLS-R) models yield a coefficient of determination (R²) of over 0.

Comparison survey of EVOO polyphenols and exploration of healthy aging-promoting properties of oleocanthal and oleacein.

Olive oil is widely accepted as a superior edible oil. Great attention has been given lately to olive oil polyphenols which are linked to significant health beneficial effects. Towards a survey of Greek olive oil focusing on polyphenols, representative extra virgin olive oils (EVOOs) from the main producing areas of the country and the same harvesting period have been collected and analyzed.

Direct Determination of Ni-Capacity of IMAC Materials Using Near-Infrared Spectroscopy.

The present paper reports a new method for the quantification of the Ni-capacity of an immobilized metal affinity chromatography (IMAC) material using near-infrared spectroscopy (NIRS). Conventional analyses using UV absorption spectroscopy or atomic absorption spectrometry (AAS) need to dissolve the silica-based metal chelate sorbent as sample pretreatment. In the first step, those methods were validated on the basis of an ideal homogenous NiSO₄-solution and unveiled that UV with an intermediate precision of 2.

Evaluation of the performance of three hand-held near-infrared spectrometer through investigation of total antioxidant capacity in gluten-free grains.

The performance of three portable NIR spectrometers was compared by analysing the total antioxidant capacity (TAC) of different species of gluten-free grains. TAC is often used to evaluate the quality of foods and was determined using Folin-Ciocalteu measurements and used as reference data for establishing PLS-R models with NIR data. NIRS enables fast and non-invasive measurements.

Hemodialysis monitoring using mid- and near-infrared spectroscopy with partial least squares regression.

Blood constituents such as urea, glucose, lactate, phosphate and creatinine are of high relevance in monitoring the process of detoxification in ambulant dialysis treatment. In the present work, 2 different vibrational spectroscopic techniques are used to determine those molecules quantitatively in artificial dialysate solutions. The goal of the study is to compare the performance of near-infrared (NIR) and mid-infrared (MIR) spectroscopy in hyphenation with partial least squares regression (PLSR) directly by using the same sample set.

Handling of uncertainty due to interference fringe in FT-NIR transmittance spectroscopy - Performance comparison of interference elimination techniques using glucose-water system.

The applicability of two elimination techniques for interferences occurring in measurements with cells of short pathlength using Fourier transform near-infrared (FT-NIR) spectroscopy was evaluated. Due to the growing interest in the field of vibrational spectroscopy in aqueous biological fluids (e.g.

Noninvasive, high-speed, near-infrared imaging of the biomolecular distribution and molecular mechanism of embryonic development in fertilized fish eggs.

In this study, the distribution of biomaterials and its molecular mechanism of embryonic development in Japanese medaka fish were analyzed nondestructively and noninvasively without staining using near-infrared (NIR) imaging. The microscopic NIR imaging system used in this research was a device capable of ultra-high-speed imaging; using this system, one can acquire microscopic imaging data in a few seconds. Therefore, the medaka eggs remained alive throughout measurements and were successfully monitored in vivo.

Application of benchtop and portable near-infrared spectrometers for predicting the optimum harvest time of Verbena officinalis.

This study examined the applicability of near-infrared (NIR) spectroscopy coupled with multivariate data analysis (MVA) to determine the ideal harvest time of Verbena officinalis. NIR analyses were performed non-invasively on the fresh plant material based on the quantification of the key constituents verbenalin and verbascoside. Vibrational spectroscopic measurements were performed applying a conventional NIR benchtop device as well as a laboratory independent handheld NIR spectrometer.

Comparison of sensitivity to artificial spectral errors and multivariate LOD in NIR spectroscopy - Determining the performance of miniaturizations on melamine in milk powder.

This study compared three commercially available spectrometers - whereas two of them were miniaturized - in terms of prediction ability of melamine in milk powder (infant formula). Therefore all spectra were split into calibration- and validation-set using Kennard Stone and Duplex algorithm in comparison. For each instrument the three best performing PLSR models were constructed using SNV and Savitzky Golay derivatives.