Christian Huck

University of Innsbruck | UIBK · Institute of Analytical Chemistry and Radiochemistry

In lieu of an Abstract: Book’s topic: Data processing techniques have become the back-bone of applied spectroscopy and are necessary for the effective use of this technique in most of its applications. Effective data analytical framework is a critical step for successful application of spectroscopy, and proper use of corresponding algorithms in the...

Near-infrared (NIR) spectroscopy is widely used in qualitative and quantitative analysis in various fields of applications. Compared to conventional methods of analytical chemistry, NIR spectroscopy offers many practical advantages in terms of speed, efficiency, minimal (or no) requirements for sample preparation, and the applicability to many type...

The present study presents an alternative analytical workflow that combines mid-infrared (MIR) microscopic imaging and deep learning to diagnose human lymphoma and differentiate between small and large cell lymphoma. We could show that using a deep learning approach to analyze MIR hyperspectral data obtained from benign and malignant lymph node pat...

Conference report - in lieu of an abstract: The annual SciX Conference, for “The Great Scientific Exchange”, has been proudly established on the foundation of the meetings organized by The Federation of Analytical Chemistry and Spectroscopy Societies (FACSS) since 1974. Based on this tradition of bringing together leading scientists across many di...

Introduction We analyzed the expression of PD-L1 in human lymphomas using hyperspectral imaging (HSI) compared to visual assessment (VA) and conventional digital image analysis (DIA) to strengthen further the value of HSI as a tool for the evaluation of brightfield-based immunohistochemistry (IHC). In addition, fluorescent multiplex immunohistochem...

Pyrrolizidine alkaloids are plant secondary metabolites that have recently attracted attention as toxic contaminants in various foods and feeds as they are often harvested by accident. Furthermore, they prove themselves as hard to analyze due to their wide structural range and low concentration levels. However, even low concentrations show toxic be...

The interaction of water with polymers is an intensively studied topic. Vibrational spec-troscopy techniques, mid-infrared (MIR) and Raman, were often used to investigate the properties of water-polymer systems. On the other hand, relatively little attention has been given to the potential of using near-infrared (NIR) spectroscopy (12,500-4000 cm −...

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Quantum mechanical calculations are routinely used as a major support in mid-infrared (MIR) and Raman spectroscopy. In contrast, practical limitations for long time formed a barrier to developing a similar synergy between near-infrared (NIR) spectroscopy with computational chemistry. Recent advances opened the pathway to modeling NIR spectra of var...

Simple Summary: Handheld NIR spectrometry represents a non-destructive method to estimate post-mortem interval with a short sample-preparation time. Based on a deep-learning technique for post-mortem interval approach (ranging from 1 day up to 2000 years) an estimation of post-mortem interval with an accuracy of almost 100% in bones is possible. Ab...

Introduction Raman microscopic spectroscopyis a new approach for further characterization and detection of molecular features in many pathological processes. This technique has been successfully applied to scrutinize the spatial distribution of small molecules and proteins within biological systems by in situ analysis. This study uses Raman microsc...

The ongoing miniaturization of spectrometers creates a perfect synergy with the common advantages of near-infrared (NIR) spectroscopy, which together provide particularly significant benefits in the field of food analysis. The combination of portability and direct onsite application with high throughput and a noninvasive way of analysis is a decisi...

The aim of this study was to develop a new and sensitive ambient mass spectrometric method in combination with multivariate data analysis to classify and quantify contaminations of the traditional herb Equiseti herba through the similar looking E. palustre. Due to its morphological similarity and the often-overlapping habitats, mix-ups of the two p...

Quantum mechanical calculations are routinely used as a major support in mid-infrared (MIR) and Raman spectroscopy. In contrast, practical limitations for long time formed a barrier to developing a similar synergy between near-infrared (NIR) spectroscopy and computational chemistry. Recent advances in theoretical methods suitable for calculation of...

Crosslinkers are indispensable constituents for the preparation of SPE materials with ethylene glycol dimethacrylate (EGDMA) and divinylbenzene (DVB) among the most prominent representatives. A crosslinker that has not yet been used for the preparation of SPE sorbents is 3,3’-(hexane-1,6-diyl)bis(1-vinylimidazolium) bromide [C6-bis-VIM] [Br]. In th...

The decarboxylation of Δ9-tetrahydrocannabinolic acid (THCA) plays pivotal role in the potency of medical cannabis and its extracts. Our present work aims to draw attention to mid-infrared (MIR) spectroscopy to in-situ monitor and decipher the THCA decarboxylation reaction in the solid state. The initial TG/DTG curves of THCA, for a first time, out...

The properties of herbal medicines are related to certain classes of compounds such as alkaloids, flavonoids, essential oils, and others. During the last four decades, mid-infrared (MIR; i.e., infrared, IR; 2500–25,000 nm; 4000–400 cm− 1) and near-infrared (NIR) spectroscopy (800–2500 nm; 12,500–4000 cm− 1) has become one of the most attractive and...

Truffles represent the best known and most expensive edible mushroom. Known as Ascomycetes, they belong to the genus Tuber and live in symbiosis with plant host roots. Due to their extraordinary taste and smell, truffles are sold worldwide for high prices of up to 3000-5000 euros per kilogram (Tuber magnatum PICO). Amongst black truffles, the speci...

This study describes a newly developed method for the fast and straightforward differentiation of two turmeric species using Direct Analysis in Real Time mass spectrometry and miniaturized Near Infrared spectroscopy. Multivariate analyses (PCA and LDA) were performed on the mass spectrometric data, thus creating a powerful model for the discriminat...

Ongoing miniaturization of spectrometers creates a perfect synergy with the common advantages of NIR spectroscopy. The combination of portability and direct on-site application with high-throughput and non-invasive way of analysis is a decisive advantage in various industries. The characteristics of miniaturized NIR sensors are noted versus benchto...

Strong convolution of numerous overtones and combination bands makes NIR spectra difficult to interpret. Recent advances in anharmonic simulations decisively improved comprehension of NIR bands. Still, computational cost of accurate simulation remains very high, which hinders its wide use by non-specialized laboratories. In this proceedings article...

Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K 3) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theor...

This chapter provides an overview of the current state of knowledge in the field of near-infrared (NIR) spectroscopy as the physiochemical method of analysis employed in environmental sciences. The non-intrusive character of spectroscopic analysis and the high-throughput capability may be outlined as the primary advantages of this technique in the...

Future food supply will become increasingly dependent on edible material extracted from insects. The growing popularity of artisanal food products enhanced by insect proteins creates particular needs for establishing effective methods for quality control. This study focuses on developing rapid and efficient on-site quantitative analysis of protein...

Quantum mechanical calculations are routinely used as a major support in infrared (IR) and Raman spectroscopy. In contrast, practical limitations for long time formed a barrier to developing a similar synergy between NIR spectroscopy with computational chemistry. Recent advances in theoretical methods suitable for calculation of NIR spectra opened...

The complexity of the NIR spectra, which results from the intrinsic convolution of many individual overtones and combination bands, makes it difficult to interpret by conventional spectroscopic methods. On the other hand, the practical availability of anharmonic quantum mechanics computations that can simulate NIR spectra according to the first pri...

Infrared (IR) spectrum of water has righteously attracted keen interest, and numerous studies oriented at the water bands have been reported. The near-infrared (NIR) spectrum of water is at least equally interesting, yet comparatively it was not investigated with similar effort. Notwithstanding, NIR spectroscopy delivered important physical insight...

Anharmonic quantum chemical calculations were employed to simulate and interpret a near-infrared (NIR) spectrum of caffeine. First and second overtones, as well as binary and ternary combination bands, were obtained, accurately reproducing the lineshape of the experimental spectrum in the region of 10,000-4000 cm−1 (1000-2500 nm). The calculations...

Near-infrared (NIR; 12,500-4000 cm-1; 800-2500 nm) spectroscopy has distinguished itself over the last few decades as one of the most successful analytical techniques throughout academia and industry [1]. While NIR spectroscopy is primarily viewed as an analytical instrument, it has contributed significantly to the field of physical chemistry, for...

Recently, anharmonic calculations have become practically feasible in predicting overtones and combination bands of reasonably complex molecules [1,2]. These vibrational transitions are conventionally linked with near-infrared (NIR; 12,500-4000 cm-1; 800-2500 nm) spectral region. Low absorption index of these bands grants NIR spectroscopy its value...

The purpose of this review is to demonstrate advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase. Molecular spectroscopy, particularly vibrational spectroscopy and electronic spectroscopy, has been used extensively for a wide range of areas of chemical sciences and materials science...

Recently polyphenols attracted great interest in the field of food and nutrition as well as in the pharmaceutical and cosmetics industries due to their health benefits through antioxidative behavior in the human body. However, because of the high number of compounds characterized as phenols and their structural diversity, quantification of polyphen...

New developments in instrumentation and data analysis have further improved the perspectives of hyperspectral imaging in clinical use. Thus, hyperspectral imaging can be considered as "Next Generation Imaging" for future clinical research. As a contactless, non-invasive method with short process times of just a few seconds, it quantifies predefined...

We investigated the near-infrared spectrum of piperine using quantum mechanical calculations. We evaluated two efficient approaches, DVPT2//PM6 and DVPT2//ONIOM [PM6:B3LYP/6-311þþG(2df, 2pd)] that yielded a simulated spectrum with varying accuracy versus computing time factor. We performed vibrational assignments and unveiled complex nature of the...

The chapter overviews the current state of knowledge in the area of environmental science in connection with analytical methods based on vibrational spectroscopy (IR and NIR techniques). It comprehensively summarizes the principles of analytical routines that are applicable to the purpose of research and investigation in ecology and conservation of...

Near-infrared (NIR) spectroscopy is a valued analytical tool in various applications involving polymers. However, complex nature of NIR spectra imposes difficulties in their direct interpretation. Here, anharmonic quantum chemical calculations are used to simulate NIR spectra of nine polymers; acrylonitrile butadiene styrene (ABS), ethylene-vinyl a...

Mid-infrared (MIR) microscopic imaging of indolent and aggressive lymphomas was performed including formalin-fixed and paraffin-embedded samples of six follicular lymphomas and 12 diffuse large B-cell-lymphomas as well as reactive lymph nodes to investigate benefits and challenges for lymphoma diagnosis. MIR images were compared to defined patholog...

The proposed work is focused on the simultaneous quantification of 14 compounds in the medicinal plant Achillea millefolium based on Near-Infrared Spectroscopy (NIR). The regression model of single-compound models (SCMs) and multicompound model (MCM) were created by partial least-squares regression (PLSR). Also, these models were calibrated by gas...

This chapter critically discusses the state-of-the-art application of portable (i.e. transportable, field-portable, or fieldable, including briefcase-like, handheld, and miniaturized) spectroscopic and spectrometric instrumentation in food, feed, and agriculture sectors. The overview is focused on the current employment of X-ray fluorescence (XRF),...

p>The decarboxylation of Δ9-tetrahydrocannabinolic acid (THCA) plays pivotal role in the potency of medical cannabis and its extracts. However, the literature data point out substantial variations in the process reaction rate and conversion efficacy due to variability of the temperature, heat transfer efficacy, raw material attributes, consequently...

In the past decade, the continuous progress in technology has led to dynamic development of portable, miniaturized near-infrared (NIR) spectrometers, enhanced the potential of this spectroscopic technique by enabling analysis directly on-site and enabled a new spectrum of applications of this technique in science and industry [1,2]. The miniaturiza...

Vibrational coupling between carbohydrates and the hydration shell was unveiled as the underlying mechanism that improves wavenumber-selectively the carbohydrate discrimination performance by near-infrared (NIR) spectroscopy. This effect has been previously identified as the “water mirror effect” and evidenced by empirical studies and observations...

Near-infrared (near-IR, NIR; 12,500-4000 cm-1 ; 800-2500 nm) spectroscopy is one of the most rapidly advancing analytical technique used in research laboratories and in practical applications. Mainly known as an analytical tool useful for quantitative analysis, NIR spectroscopy is essential in various other fields, e.g., NIR imaging techniques in b...

Near-infrared (NIR) spectroscopy advanced considerably in the recent decades becoming a major analytical tool in several fields. However, the intrinsic complexity of NIR spectra and difficulty in their analysis create a particular need for fundamental research aimed at the foundation of this potent analytical tool. Our research is directed at emplo...

Modern forensics encounters new challenges and demands new analytical methods that would meet variety of prerequisites regarding their accuracy, rapidness, flexibility, and reliability. Vibrational spectroscopic methods, in particular near-infrared spectroscopy, offer such potential and meet an increasing interest in forensics for authentication of...

The instrumentation, methods and applications of near-infrared spectroscopy has advanced remarkably in the last decade, in which near-infrared spectroscopy has successfully progressed at multiple directions and faced new challenges. Thus, gaps inevitably appeared in the coverage provided by renowned and handy cornerstone textbooks focused on near-i...

The present review aims to draw a perspective on the vibrational spectroscopy combined with the tools of computational chemistry. This includes an overview of the accomplishments made so far, the assessment of the present development trends and the prospects for continuing these advances. State-of-the-art methods, current challenges and the expecte...

Spectroscopic methods of qualitative and quantitative analysis have profound practical importance in food and agriculture. There exist subtle differences among the problems typically encountered in analytical routines between these two sectors, but the advantages of the methodologies described in this chapter are equally meaningful in both fields....

High-pressure ice polymorphs are important for our understanding of hydrogen bonding and exist in the interior of the earth and icy moons. Nonetheless, spectroscopic information about them is scarce, where no information about their optical properties in the near-infrared (NIR) region is available at all. We here report NIR spectra of six ice polym...

Tetrahydrocannabinol (THC) and cannabidiol (CBD) are the most notable Cannabis components with pharmacological activity and their content in the plant flowers and extracts are considered as critical quality parameters. The new Medical Cannabis industry needs to adopt the quality standards of the pharmaceutical industry, however, the variability of...

This book provides knowledge of the basic theory, spectral analysis methods, chemometrics, instrumentation, and applications of near-infrared (NIR) spectroscopy—not as a handbook but rather as a sourcebook of NIR spectroscopy. Thus, some emphasis is placed on the description of basic knowledge that is important in learning and using NIR spectroscop...

Chromatographic analysis of carbohydrates is frequently performed on ion-exchange stationary phases. The development of new pressure-stable ion-exchange materials with small particle size and narrow size distribution enables improvements in column efficiency and reduced retention times. This chapter aims to provide an overview of various stationary...

The content of the flavonolignan mixture silymarin and its individual components (silichristin, silidianin, silibinin A, silibinin B, isosilibinin A, and isosilibinin B) in whole and milled milk thistle seeds (Silybi mariani fructus) was analyzed with near-infrared spectroscopy. The analytical performance of one benchtop and two handheld near-infra...

Near-infrared (NIR) spectroscopy is a powerful qualitative and quantitative analytical tool with increasing importance throughout science and industry. Difficult interpretability of the spectra hampers the evolution of NIR spectroscopy in certain areas, e.g. structural discrimination and identification. This is particularly problematic for more com...

The global demand for natural products grows rapidly, intensifying the request for the development of high-throughput, fast, non-invasive tools for quality control applicable on-site. Moisture content is one of the most important quality parameters of natural products. It determines their market suitability, stability and shelf life and should pref...

The packaging of fresh meat has been studied for decades, leading to improved packaging types and conditions such as modified atmosphere packaging (MAP). While commonly used meat packaging uses fossil fuel-based materials, the use of biodegradable packaging materials for this application has not been studied widely. This study aimed at evaluating t...

The properties of natural products are related to certain classes of compounds such as alkaloids, flavonoids, and essential oils. Traditionally, separation techniques including thin-layer chromatography (TLC), liquid chromatography (LC), gas chromatography (GC), and capillary electrophoresis (CE) even hyphenated to mass spectrometry (MS) were used...

Introduction: The goal of this project is to identify any in-depth benefits and drawbacks in the diagnosis of amalgam tattoos and other pigmented intraoral lesions using hyperspectral imagery collected from amalgam tattoos, benign, and malignant melanocytic neoplasms. Software solutions capable of classifying pigmented lesions of the skin already e...

The fatty acid (FA) composition of milk from six European areas, as well as the alteration in the FA profile during cheese production, was studied using both a targeted GC‐FID and an untargeted GC‐MS approach. By applying principal component, partial least square discriminant and chemical similarity enrichment analysis, a discrimination of the geog...

Near-infrared (NIR) spectroscopy occupies a distinct spot as an investigation tool in bioscience. It gained an ultimate value in several areas of application, e.g., in characterization of plant material, examination of body fluids, exploration of the structure and properties of water and biomolecules in aqueous environment. On the other hand, certa...

The emergence of handheld spectrometers in the past decade marked a significant turning point in the evolution of the practical applications of near-infrared (NIR) spectroscopy. Miniaturized sensors enabled a new and previously unattainable spectrum of applications of NIR spectroscopy. Nonetheless, several issues connected with the use of miniaturi...

Developing effective ways for controlling the quality of natural products that are sold in high volume worldwide is currently one of the most urgent goals of analytical chemistry. Black pepper (Piper nigrum) is a major spice that constitutes 34% of the global spice market. Black pepper is highly prone to quality variations, arising from alteration...