Handheld NIR spectroscopy for real-time on-site food quality and safety monitoring.

This chapter reviews the applications and future directions of portable near-infrared (NIR) spectroscopy in food analytics, with a focus on quality control, safety monitoring, and fraud detection. Portable NIR spectrometers are essential for real-time, non-destructive analysis of food composition, and their use is rapidly expanding across various stages of the food production chain-from agriculture and processing to retail and consumer applications. The functional design of miniaturized NIR spectrometers is examined, linking the technological diversity of these sensors to their application potential in specific roles within the food sector, while discussing challenges related to thermal stability, energy efficiency, and spectral accuracy.

Near-Infrared Spectroscopic Sensing of Hydrogen Order in Ice XIII.

We identify hydrogen ordering in H_{2}O ices spectroscopically in the near-infrared (NIR) range (10 000-4000  cm^{-1}/1-2.5  μm) based on the example of ices V/XIII. Previously it was thought that hydrogen ordering can only be revealed on the basis of lattice phonons, i.

Rapid forensic differentiation of human and animal bones using handheld near-infrared spectroscopy and deep learning.

The forensic differentiation of human and animal bones is critical in various investigations, mainly when dealing with fragmented skeletal remains. This study explores the practical application of handheld near-infrared spectroscopy combined with artificial neural networks for rapid, non-destructive identification of bone species. 225 femoral bone samples, including human and animal specimens, were analyzed using near-infrared spectrometry.

Detection of bone infections using Vis-NIR and SWIR hyperspectral imaging coupled with machine learning.

Bone infections, such as fracture-related and periprosthetic joint infections, present significant diagnostic and therapeutic challenges in orthopaedic surgery. Current diagnosic standards rely primarily on tissue cultures of intraoperatively obtained samples - a time-consuming approach with limited sensitivity and specificity and delayed clinical decision-making. This study investigates the use of hyperspectral imaging (HSI) in the visible and near-infrared (Vis-NIR), and short-wave infrared (SWIR) spectral ranges for the rapid detection of bone infections.

Application of MALDI TOF and DART mass spectrometry as novel tools for classification of anaerobic gut fungi strains.

Anaerobic gut fungi (AGF) have emerged as promising candidates for optimized biogas and biofuel production due to their unique repertoire of potent lignocellulose-degrading enzymes. However, identifying AGF strains through standard fungal DNA barcodes still poses challenges due to their distinct genomic features. This study explored the applicability of matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI) and direct analysis in real-time (DART) mass spectrometry (MS) as alternative methods for AGF identification.

Editorial: 21st meeting of the international council for near infrared spectroscopy - NIR 2023.

NIR 2023, or the 21st meeting of The International Council for Near Infrared Spectroscopy (ICNIRS), held in Innsbruck, Austria, in August 2023, was a significant event for the NIR spectroscopy community, bringing together 386 participants from 37 countries. This editorial introduces the Special Issue of Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, featuring nearly 30 articles that represent the topics from the conference. Like the NIR 2023 event itself, this collection highlights advancements in NIR spectroscopy, including fundamental research, instrumentation, and applications.

Nano-zirconium-silicate solid-phase extraction method for the rapid quantification of pyrrolizidine alkaloids from plant extracts by UHPLC-QTOF-MS.

The aim of this work was to develop and validate a rapid dispersive-solid-phase extraction method for the quantification of pyrrolizidine alkaloids (PA) from plant extracts. The method was focused on the significant removal of the intricate matrix to ensure good sensitivity for the subsequent instrumental analysis of PA. This was achieved by employing nano-zirconium silicate (NZS) as a dispersive-SPE sorbent.

Comparison of Multiple NIR Instruments for the Quantitative Evaluation of Grape Seed and Other Polyphenolic Extracts with High Chemical Similarities.

Grape seed extract (GSE), one of the world's bestselling dietary supplements, is prone to frequent adulteration with chemically similar compounds. These frauds can go unnoticed within the supply chain due to the use of unspecific standard analytical methods for quality control. This research aims to develop a near-infrared spectroscopy (NIRS) method for the rapid and non-destructive quantitative evaluation of GSE powder in the presence of multiple additives.

Raman Handheld Versus Microscopic Spectroscopy for Estimating the Post-Mortem Interval of Human Bones: A Comparative Pilot Study.

The post-mortem interval estimation for human skeletal remains is critical in forensic medicine. This study used Raman spectroscopy, specifically comparing a handheld device to a Raman microscope for PMI estimations. Analyzing 99 autopsy bone samples and 5 archeological samples, the research categorized them into five PMI classes using conventional methods.

Rapid on-site analysis of soil microplastics using miniaturized NIR spectrometers: Key aspect of instrumental variation.

Contamination by microplastics, a global environmental concern, demands effective monitoring. While current methods focus on characterizing the smallest particles, their low throughput hinders practical assessment. Miniaturized near-infrared (NIR) spectroscopy offers high-throughput capabilities and rapid on-site analysis, potentially filling this gap.

Exploring near-infrared spectroscopy and hyperspectral imaging as novel characterization methods for anaerobic gut fungi.

Neocallimastigomycota are a phylum of anaerobic gut fungi (AGF) that inhabit the gastrointestinal tract of herbivores and play a pivotal role in plant matter degradation. Their identification and characterization with marker gene regions has long been hampered due to the high inter- and intraspecies length variability in the commonly used fungal marker gene region internal transcribed spacer (ITS). While recent research has improved methodology (i.

Phytochemical profiling of oak bark extract: A combined approach using near-infrared spectroscopy and liquid chromatography-mass spectrometry.

The aim of the presented study was to qualitatively and quantitatively determine the chemical composition of oak bark extracts in order to gain insights into the effectiveness as alternative medication for various diseases. The primary emphasis was on developing a near-infrared spectroscopy (NIRS) method for precise quantification of two key polyphenolic compounds, specifically gallic acid and catechin, in form of a fast and non-destructive quality control. A comprehensive dataset consisting of 48 samples from various production batches was analyzed throughout this research.

Carbonyl stretching band in amides as Lorentz oscillator. Insights into anharmonicity and local environment in the liquid phase from NIR and MIR spectra of N-methylformamide and di-N,N-methylformamide.

We investigated the anharmonicity and intermolecular interactions of N-methylformamide (NMF) and di-N,N-methylformamide (DMF) in the neat liquid phase with particular interest in the amide bands. The vibrational spectra, complex refractive index, and complex electric permittivity were determined in in the mid- (MIR) and near-infrared (NIR) regions (11,500-560 cm; 870-17857 nm). Dispersion analysis was based on the Classical Damped Harmonic Oscillator (CDHO) and simultaneous modelling of the real and imaginary components of the spectra.

Soft confinement of water in aliphatic alcohols: MIR/NIR spectroscopic and DFT studies.

Here, we present the first examination of the state of water under a soft confinement in eight aliphatic alcohols including cyclopentanol, 1-pentanol, 1-hexanol, 1-heptanol, 1-octanol, 1-decanol, 2-octanol and 3-octanol. Due to relatively large size of the aliphatic part, water has limited solubility in all studied alcohols. Water content in saturated solutions was determined by Karl Fischer titration and correlated with the spectroscopic data.

Species-Specific quantification of bioactive boswellic acids in Boswellia resin using NIR spectroscopy, HPLC and Multivariate data analysis.

The bioactive compounds Acetyl-11-keto-β-boswellic acid (AKBA) and 11-keto-β-boswellic acid (KBA), found in the resin of the Boswellia tree, exhibit anti-inflammatory properties, rendering Boswellia resin an intriguing natural medicinal products. However, the content of boswellic acids varies across different Boswellia species and proper knowledge of its species-dependent nature, as well as alternatives to the resource- and time-intensive HPLC analysis, are lacking. Here we present a comprehensive investigation into the boswellic acid content of seven Boswellia species from ten countries and introduce a novel and non-destructive Near-Infrared spectroscopy method for predicting boswellic acid concentrations in solid resin samples.

Handheld hyperspectral imaging as a tool for the post-mortem interval estimation of human skeletal remains.

In forensic medicine, estimating human skeletal remains' post-mortem interval (PMI) can be challenging. Following death, bones undergo a series of chemical and physical transformations due to their interactions with the surrounding environment. Post-mortem changes have been assessed using various methods, but estimating the PMI of skeletal remains could still be improved.

Unveiling the synergy of NIRS and enrichment technologies: A comprehensive review of in-sorbent-based detection and quantification strategies.

This comprehensive review paper aims to captivate the applicability of in-sorbent detection, where near-infrared spectroscopy (NIRS) converges with enrichment technologies. For this purpose, we collected and summarized information regarding the combination of several sophisticated analytical enrichment techniques with NIRS to further explore and develop this synergistic approach. Peer-reviewed publications, matching the criteria of in situ NIR measurements prior analyte elution, have been collected, investigated, and concluded within this review.

Performance of benchtop and portable spectroscopy equipment for discriminating Iberian ham according to breed.

Iberian ham is a highly appreciated product and according to Spanish legislation different labels identify different products depending on the genetic purity. Consequently, "100% Iberian" ham from purebred Iberian animals is more expensive than "Iberian" ham from Iberian x Duroc crosses. The hypothesis of this study was that to avoid labelling fraud it is possible to distinguish the breed (Iberian or Iberian x Duroc) of acorn-fed pigs of Iberian ham without any prior preparation of the sample by using spectroscopy that is a rapid and reliable technology.

Enhancing Bone Infection Diagnosis with Raman Handheld Spectroscopy: Pathogen Discrimination and Diagnostic Potential.

Osteomyelitis is a bone disease caused by bacteria that can damage bone. Raman handheld spectroscopy has emerged as a promising diagnostic tool for detecting bone infection and can be used intraoperatively during surgical procedures. This study involved 120 bone samples from 40 patients, with 80 samples infected with either or Raman handheld spectroscopy demonstrated successful differentiation between healthy and infected bone samples and between the two types of bacterial pathogens.

Comparison of Mid-Infrared Handheld and Benchtop Spectrometers to Detect in Bone Grafts.

Bone analyses using mid-infrared spectroscopy are gaining popularity, especially with handheld spectrometers that enable on-site testing as long as the data quality meets standards. In order to diagnose in human bone grafts, this study was carried out to compare the effectiveness of the Agilent 4300 Handheld Fourier-transform infrared with the Perkin Elmer Spectrum 100 attenuated-total-reflectance infrared spectroscopy benchtop instrument. The study analyzed 40 non-infected and 10 infected human bone samples with , collecting reflectance data between 650 cm and 4000 cm, with a spectral resolution of 2 cm (Agilent 4300 Handheld) and 0.

Prediction of Biliary Complications After Human Liver Transplantation Using Hyperspectral Imaging and Convolutional Neural Networks: A Proof-of-concept Study.

Background: Biliary complications (BCs) negatively impact the outcome after liver transplantation. We herein tested whether hyperspectral imaging (HSI) generated data from bile ducts (BD) on reperfusion and machine learning techniques for data readout may serve as a novel approach for predicting BC.

Methods: Tissue-specific data from 136 HSI liver images were integrated into a convolutional neural network (CNN).

Raman spectroscopy for postmortem interval estimation of human skeletal remains: A scoping review.

Estimating postmortem intervals (PMI) is crucial in forensic investigations, providing insights into criminal cases and determining the time of death. PMI estimation relies on expert experience and a combination of thanatological data and environmental factors but is prone to errors. The lack of reliable methods for assessing PMI in bones and soft tissues necessitates a better understanding of bone decomposition.

State of water in various environments: Aliphatic ketones. MIR/NIR spectroscopic, dielectric and theoretical studies.

This work provides new insight into the state of water in a series of aliphatic ketones. For our studies, we selected nine aliphatic ketones of different size and structure to examine the effect of various structural motifs on behavior of water in the mixtures. Our results reveal that conformational flexibility of aliphatic chains in the linear ketones allows for effective shielding of the carbonyl group, and this flexibility is the main reason for poor solubility of water.

Analyzing the Quality Parameters of Apples by Spectroscopy from Vis/NIR to NIR Region: A Comprehensive Review.

Spectroscopic methods deliver a valuable non-destructive analytical tool that provides simultaneous qualitative and quantitative characterization of various samples. Apples belong to the world's most consumed crops and with the current challenges of climate change and human impacts on the environment, maintaining high-quality apple production has become critical. This review comprehensively analyzes the application of spectroscopy in near-infrared (NIR) and visible (Vis) regions, which not only show particular potential in evaluating the quality parameters of apples but also in optimizing their production and supply routines.

Ambient mass spectrometry and near-infrared spectroscopy - a direct comparison of methods for the quantification of sucralose in e-liquids.

E-liquids have become increasingly popular in society in recent years. A wide variety of flavors and nicotine strengths make it possible for every user to get a product according to their wishes. Many of these e-liquids are marketed with countless different flavors, which are often characterized by a strong and sweet smell.