Article
Biochemistry & Molecular Biology
Monika Kujdowicz, David Perez-Guaita, Piotr Chlosta, Krzysztof Okon, Kamilla Malek
Summary: The process of metastasis in bladder carcinoma is difficult to recognize using conventional clinical diagnosis. In this study, infrared microscopy was proposed as a tool for predicting lymph node metastasis (LNM). Using IR images, a dataset comprising 382 IR spectra of non-metastatic bladder tumors and 241 metastatic ones was created, and discrimination models were established to classify the tumors. The accuracy of BC metastasis prediction from IR bladder biopsies was 83% and 78% for early and advanced BC, respectively. Spectral analysis revealed molecular composition similarities between metastatic bladder and lymph node tumors, and spectral biomarkers associated with LNM were identified. This approach can improve clinical decision-making in urological oncology.
BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE
(2023)
Article
Chemistry, Applied
Xia Yu, Xinghong Cai, Shuang Li, Liyong Luo, Jie Wang, Min Wang, Liang Zeng
Summary: By utilizing various experimental techniques such as fluorescence spectroscopy and UV-vis absorption spectroscopy, the interaction mechanism between theaflavin-3,3'-digallate (TFDG) and bovine serum albumin (BSA) was studied, demonstrating that hydrophobic interactions and hydrogen bonds play a dominant role in their interaction. This research provides the possibility for further development of nanoparticles with superior biochemical properties and potential exploration of BSA as a transport carrier for TFDG.
Article
Chemistry, Organic
Towseef Ahmad Hajam, H. Saleem, M. Syed Ali Padusha, K. K. Mohammed Ameen
Summary: The FT-IR, FT-Raman and UV-Vis spectra of 4-[4-(bromo-phenylimino)-methyl]-2-ethoxy phenol (4BPMEP) were recorded and analyzed, providing insights into its molecular properties. Additionally, NBO analysis, UV-Vis spectroscopy, and other methods were employed to investigate the compound's nonlinear optical behavior and molecular charge distribution.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Review
Instruments & Instrumentation
Bijay Ratna Shakya, Pragya Shrestha, Hanna-Riikka Teppo, Lassi Rieppo
Summary: FTIR spectroscopy has shown potential in skin cancer research, especially for analyzing different types of skin cancers. Although the usefulness of FTIR spectroscopy in skin cancer research has been demonstrated, further research and promotion are needed to establish it as a routine method in the field.
APPLIED SPECTROSCOPY REVIEWS
(2021)
Article
Spectroscopy
Ranjith Balu, Anthoniammal Panneerselvam, Gautham Devendrapandi, Jothi Ramalingam Rajabathar, Hamad A. AL-Lohedan, Dhaifallah M. Al-dhayan
Summary: The present study employs quantum computational methods to analyze the structure and chemistry of PMCBD. Calculations are compared to measurements to determine the bond angle, length, and dihedral angle. FT-IR spectra parameters and electronic transitions are obtained using VEDA4 software and TD-SCF/DFT/B3LYP calculations. Density functional computations, Mulliken analysis, and NBO analysis provide insights into charge levels and molecular properties. Additionally, ESP mapping and non-linear optical detection of PMCBD are discussed using Multiwfn software.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Engineering, Environmental
Shumin Huang, Xiaoxin Huang, Ran Bi, Qiuxia Guo, Xiaolin Yu, Qinghui Zeng, Ziyu Huang, Tianming Liu, Haisheng Wu, Yuliang Chen, Jialong Xu, Yinge Wu, Pi Guo
Summary: Microplastic pollution is a emerging environmental problem that has little research on its impact on human health. This study investigated the presence of microplastics in human sputum and found that they are ubiquitous in the respiratory tract, indicating inhalation as a potential pathway for plastics to enter the human body. The types and quantities of microplastics were found to be related to factors such as smoking and invasive examination.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Environmental
Shumin Huang, Xiaoxin Huang, Ran Bi, Qiuxia Guo, Xiaolin Yu, Qinghui Zeng, Ziyu Huang, Tianming Liu, Haisheng Wu, Yuliang Chen, Jialong Xu, Yinge Wu, Pi Guo
Summary: Microplastic pollution is an emerging environmental problem that hasn't received much research attention regarding its impact on human health. This study investigated the presence of microplastics in human sputum and their potential inhalation by analyzing sputum samples from 22 patients with different respiratory diseases. The results showed that microplastics are present in all sputum samples, suggesting inhalation as a potential pathway for plastic entry into the human body.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Optics
Xiangzhe Zhang, Liqing Huang, Jingping Zhu, Ning Zhang, Kang Zong, Lipeng Zhai, Yu Zhang, Yakun Cai, Huimin Wang
Summary: The OPD equations of dual Wollaston prisms with an adjustable air gap are derived using the wave normal tracing method, and their validity is verified. The performance of a novel static birefringent Fourier transform imaging spectrometer based on these prisms is investigated.
Article
Environmental Sciences
Yupeng Chen, Jinguang Lv, Wei Yue, Yuanhang Zhao, Yuxin Qin, Jin Tao, Cheng Chen, Weibiao Wang, Jingqiu Liang
Summary: This paper proposes a snapshot infrared imaging Fourier transform spectrometer (SIIFTS) based on stepped micromirrors and a lens array, which can accurately and stably obtain real-time image and spectral information from dynamic targets.
Article
Optics
Jeremy Xuan Yu Chew, Zi Heng Lim, Y. Qi, Guangcan Zhou, Guangya Zhou
Summary: Infrared devices are increasingly used in various applications. This paper introduces a novel dispersive spectrometer that has high-throughput and decoupled spectral resolution. The proposed spectrometer utilizes a two-stage Hadamard transform encoding process to increase the signal-to-noise ratio. With a single-pixel detector, the system can be easily implemented in other desired wavelengths. Additionally, a method is developed to remove the need for uniform illumination and improve the ease of device design for in situ measurement.
Article
Polymer Science
Bo Zhang, Songyue Liu, Lijie Yin, Ming Tian, Nanying Ning, Liqun Zhang, Wencai Wang
Summary: This article investigates the reaction mechanism and interfacial modulus gradient of the interfacial transition layer between an environmentally friendly dipping system and rubber. By utilizing advanced atomic force microscopy and nanoscale Fourier transform infrared spectroscopy, the chemical structures and nano-mechanical properties of the interface are analyzed. The characterization of interfacial nanomechanical properties and chemical structures is crucial for understanding the interfacial adhesion mechanism.
Article
Multidisciplinary Sciences
Lewis M. Dowling, Paul Roach, Eirik A. Magnussen, Achim Kohler, Srinivas Pillai, Daniel G. van Pittius, Ibraheem Yousef, Josep Sule-Suso
Summary: Liquid biopsies have the potential to improve personalized cancer management, but current methods for identifying circulating tumor cells are not reliable enough. Fourier Transform Infrared (FTIR) microspectroscopy could be a new technique for identifying these cells, regardless of tumor type.
Article
Optics
Hongcheng Tao, Jinguang Lv, Jingqiu Liang, Baixuan Zhao, Yupeng Chen, Kaifeng Zheng, Yingze Zhao, Weibiao Wang, Yuxin Qin, Guohao Liu, Kaiyang Sheng
Summary: This study proposes an infrared polarization snapshot spectral imaging system (PSIFTIS) based on a polarizer array, a lens array, and a roof-shaped stepped micromirror, which can obtain 4D data information, including polarization, in a single measurement cycle. The experimental results show that the PSIFTIS can accurately obtain the polarization spectrum information for the target with a spectral resolution of 7.8 cm(-1) and a Stokes measurement error of less than 5%.
Article
Chemistry, Analytical
Ge Qin, Shihao Wu, Xiaolong Hou, Huichao Wang, Huaice Liu, Zhenjun Jia
Summary: This article proposes a non-destructive, fast, and accurate method for inspecting and identifying pigment evidence. The method utilizes infrared spectra combined with multivariate classification models to accurately identify pigment samples, reducing inspection costs and improving efficiency. It can provide reference and guidance for inspecting and identifying relevant cases and other physical evidence inspections.
MICROCHEMICAL JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Cristian Lujerdean, Marius Zahan, Daniel Severus Dezmirean, Razvan Stefan, Dorina Simedru, Grigore Damian, Nicoleta Simona Vedeanu
Summary: In this research, the structural and biological properties of V2O5-doped phosphate glasses were investigated. A xV(2)O(5)center dot(100 - x)[CaF2 center dot 3P(2)O(5)center dot CaO] glass system was synthesized and analyzed using various techniques. In vitro tests were conducted to evaluate the antitumor activity of the V2O5-doped glass compared to the matrix and control. The results indicate that the V2O5-doped glass has a high dissolution rate and cytotoxic potential as an antitumor agent.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Plant Sciences
Sophia Mayr, Simon Strasser, Christian G. Kirchler, Florian Meischl, Stefan Stuppner, Krzysztof B. Bec, Justyna Grabska, Sonja Sturm, Hermann Stuppner, Michael A. Popp, Gunther K. Bonn, Christian W. Huck
Summary: Near-infrared spectroscopy was used to analyze the content of silymarin and individual flavonolignans in milk thistle seeds. The benchtop device NIRFlex N-500 showed the best performance, while quantum chemical simulation of spectra helped to understand the impact of chemical and physical properties on analysis. Miniaturized near-infrared spectroscopy proved to be capable of rapid and nondestructive quantification of silymarin and flavonolignans in whole milk thistle seeds.
Article
Chemistry, Analytical
Sophia Mayr, Krzysztof B. Bec, Justyna Grabska, Elisabeth Schneckenreiter, Christian W. Huck
Summary: Developing effective ways to control the quality of natural products, such as black pepper, is a key goal in analytical chemistry. Miniaturized NIR spectroscopy offers a high-throughput and cost-effective technique for quality control of black pepper, with different handheld spectrometers providing varying levels of accuracy in piperine quantification. Quantum mechanical simulation of piperine absorption bands helps to understand the differences in analytical performance among spectrometers.
Article
Spectroscopy
Nikola Geskovski, Gjose Stefkov, Olga Gigopulu, Stefan Stefov, Christian W. Huck, Petre Makreski
Summary: The study focuses on the potential of mid-infrared (MIR) spectroscopy as Process Analytical Technology (PAT) for quantifying the main phytocannabinoids (THC and CBD) in Cannabis plants and extracts. Multivariate models were successfully constructed to predict THC and CBD content in samples from different origins.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemical Research Methods
Ella Willenbacher, Andrea Brunner, Bettina Zelger, Seraphin H. Unterberger, Roland Stalder, Christian W. Huck, Wolfgang Willenbacher, Johannes D. Pallua
Summary: The study demonstrated that mid-infrared microscopic imaging can differentiate between reactive lymph nodes, indolent and aggressive lymphoma samples, and has potential for subtyping lymphomas. This technology shows promise as a useful tool for lymphoma diagnosis and subtyping.
JOURNAL OF BIOPHOTONICS
(2021)
Article
Biochemistry & Molecular Biology
Christoph Kappacher, Benedikt Truebenbacher, Klemens Losso, Matthias Rainer, Guenther K. Bonn, Christian W. Huck
Summary: This study investigated the classification and quality monitoring of different types of truffles using different near-infrared devices. The results showed that these devices can differentiate between different types of truffles and provide quality assurance and prediction. This is an accurate, fast, non-destructive, and reliable method for consumers.
Article
Spectroscopy
A. Brunner, V. M. Schmidt, B. Zelger, C. Woess, R. Arora, P. Zelger, C. W. Huck, J. Pallua
Summary: This study utilized hyperspectral imaging (HSI) to quantify inflammatory cells in tissue specimens of forensic patients with myocarditis. The results showed that HSI had comparable accuracy and reliability in assessing the quantity and spatial distribution of positive cells compared to visual assessment (VA) and conventional digital image analysis (DIA).
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Food Science & Technology
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: The ongoing miniaturization of NIR spectrometers provides significant benefits in the field of food analysis. Various factors affect the performance of these devices in different analytical scenarios. Systematic evaluation studies are being conducted to assess the accuracy and reliability of miniaturized spectrometers based on different technologies. Advanced calibration methods and quantum-mechanical simulation improve the performance and information gathered from NIR spectra. A data-fusion framework enables intelligent design of future NIR analyses using miniaturized instruments in the complex matrix of food samples.
Article
Chemistry, Analytical
Matthias Harder, Rania Bakry, Felix Lackner, Paul Mayer, Christoph Kappacher, Christoph Griesser, Sandro Neuner, Christian W. Huck, Guenther K. Bonn, Matthias Rainer
Summary: In this study, a new crosslinker, 3,3'-(hexane-1,6-diyl)bis(1-vinylimidazolium) bromide [C-6-bis-VIM] [Br], was synthesized and used to prepare vinylimidazole polymers for solid-phase extraction (SPE). The results showed that the [C-6-bis-VIM] [Br]-crosslinked polymers exhibited significantly higher extraction recoveries for most analytes compared to other crosslinkers. The [C-6-bis-VIM] [Br] crosslinked polymer was also found to be reusable and can achieve maximum recoveries ranging from 84.1-92.5%.
Article
Biology
Verena Maria Schmidt, Philipp Zelger, Claudia Woess, Christian Wolfgang Huck, Rohit Arora, Etienne Bechtel, Andreas Stahl, Andrea Brunner, Bettina Zelger, Michael Schirmer, Walter Rabl, Johannes Dominikus Pallua
Summary: This study demonstrates that using a handheld NIR spectrometer can non-destructively and rapidly estimate the post-mortem interval of human skeletal remains with high accuracy, thus expanding the methods and techniques in forensic analysis.
Article
Chemistry, Analytical
Tobias Schlappack, Nina Weidacher, Christian W. Huck, Guenther K. Bonn, Matthias Rainer
Summary: Pyrrolizidine alkaloids, toxic contaminants in various foods, are difficult to analyze and extract. In this study, modified halloysite nanotubes were successfully used for solid phase extraction of pyrrolizidine alkaloids, showing promising results and high recoveries.
Review
Food Science & Technology
Justyna Grabska, Krzysztof B. Bec, Nami Ueno, Christian W. Huck
Summary: Spectroscopic methods, specifically in the near-infrared (NIR) and visible (Vis) regions, have shown great potential in assessing and optimizing the quality parameters of apples. These methods can evaluate external and internal characteristics, detect defects, measure nutrient content, and assess authenticity and origin. The use of optical sensors and portable instruments can enhance apple crop quality, improve production efficiency, and meet consumer demands.
Article
Spectroscopy
Miros law Antoni Czarnecki, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck, Sylwester Mazurek, Kazimierz Orzechowski
Summary: This work provides new insight into the state of water in a series of aliphatic ketones. Our results reveal that the conformational flexibility of aliphatic chains in linear ketones is the main reason for poor solubility of water, while the higher solubility of water in cyclic ketones allows for the formation of water clusters.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Analytical
Tobias Schlappack, Christoph Kappacher, Michela Demetz, Thomas Jakschitz, Guenther K. Bonn, Christian W. W. Huck, Matthias Rainer
Summary: Over the years, e-liquids have gained popularity due to a wide range of flavors and nicotine strengths. However, recent studies have found that the addition of sweeteners, such as sucralose, to e-liquids may lead to the formation of highly toxic chlorinated compounds. The legal situation regarding e-liquids lacks clear restrictions, making the establishment of fast and reliable methods for detecting sucralose crucial. This study screened 100 commercially available e-liquids for sucralose using ambient mass spectrometry and near-infrared spectroscopy, and found that both methods are suitable for quantifying sucralose in e-liquids, providing important contributions to consumer protection and labeling clarity.
ANALYTICAL METHODS
(2023)
Article
Biochemistry & Molecular Biology
Vanessa Moll, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: This study investigated the interaction of water with different polymers using near-infrared spectroscopy. The results showed that changes in the near-infrared spectrum of water were observed even in the case of interaction with highly hydrophobic polymers. The spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in the near-infrared spectrum.
Review
Chemistry, Multidisciplinary
Yukihiro Ozaki, Krzysztof B. Bec, Yusuke Morisawa, Shigeki Yamamoto, Ichiro Tanabe, Christian W. Huck, Thomas S. Hofer
Summary: This review highlights the advances, challenges, and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase, emphasizing the crucial role they play in spectral analysis and providing valuable insights into molecular and electronic structures. The combination of spectroscopic approaches and quantum chemical calculations is a powerful tool for a wide range of scientific applications, offering advanced spectral simulation for condensed phases.
CHEMICAL SOCIETY REVIEWS
(2021)
