Article
Biochemistry & Molecular Biology
Fatema Ahmmed, Keith C. Gordon, Daniel P. Killeen, Sara J. Fraser-Miller
Summary: Raman and infrared spectroscopy were used to identify and quantify adulterants in krill oil. Raman spectroscopy performed better than IR spectroscopy for quantification of certain adulterants. A data fusion approach further improved the analysis. This study demonstrates the potential use of Raman and IR spectroscopy for adulterant quantification in krill oil.
Article
Spectroscopy
Jawad-ur-Rehman Bajwa, Abdullah Ijaz Hussain, Haq Nawaz, Shahzad Ali Shahid Chatha, Tahsin Gulzar
Summary: This study analyzes solid dosage formulations of two drugs using Raman spectroscopy and builds a quantification model using different regression algorithms and preprocessing techniques. The performance of the models constructed on normalized and unnormalized data is compared, and it is found that the PLSR model constructed on unnormalized data has the minimum error.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Spectroscopy
Xuhui Gao, Desheng Fan, Wangfang Li, Xian Zhang, Zhijiang Ye, Yaoyong Meng, Timon Cheng-yi Liu
Summary: This study aimed to quantitatively detect adulterated concentrations of apple juice or grape juice in pomegranate juice using Raman spectroscopy combined with chemometrics. Two supervised learning algorithms, partial least squares regression (PLSR) and support vector machine regression (SVR), were used to analyze the Raman spectra of 114 samples. The results showed that Raman spectroscopy combined with chemometrics has great potential as a rapid quantitative method to detect adulterated concentrations of pomegranate juice.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Food Science & Technology
Zhuzhu Wang, Qianyi Wu, Mohammed Kamruzzaman
Summary: Portable near-infrared spectroscopy combined with multivariate analysis was used to detect adulteration in quinoa flour, showing great potential as a rapid, low cost, and non-destructive analytical tool.
Article
Chemistry, Analytical
Zain Ali, Haq Nawaz, Muhammad Irfan Majeed, Nosheen Rashid, Mashkoor Mohsin, Ali Raza, Muhammad Shakeel, Muhammad Zeeshan Ali, Amina Sabir, Muhammad Shahbaz, Usama Ehsan, Hafiz Mahmood ul Hasan
Summary: In this study, Raman spectroscopy was used to qualitatively and quantitatively analyze different concentrations of the antibiotic drug florfenicol. The analysis showed changes in characteristic peaks of the drug and excipients. Principal component analysis and partial least square regression model were used to establish an effective and reliable method for verifying the content of florfenicol in pharmaceutical samples.
ANALYTICAL LETTERS
(2023)
Article
Food Science & Technology
Muhammad Haseeb Ahmad, Amna Sahar, Imran Pasha, Muhammad Kamran Khan, Muhammad Imran, Niaz Muhammad, Hafiz Waqas Haider
Summary: In this study, the potential of Fourier Transform Infrared Spectroscopy (FTIR) combined with chemometrics tools was determined to monitor the aging process of wheat flour. The results showed that FTIR spectroscopy can be used as an alternative tool to predict the changes in wheat flour during the aging process.
INTERNATIONAL JOURNAL OF FOOD PROPERTIES
(2022)
Article
Spectroscopy
X. Y. Zhao, G. Y. Liu, Y. T. Sui, M. Xu, L. Tong
Summary: A denoising method for Raman spectra with low SNR based on feature extraction was proposed in this study, which effectively extracted characteristic peaks even in the presence of background noise. The results showed high accuracy and practicality of the method.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Xingang Chen, Yijie Fan, Zhipeng Ma, Shiyao Tan, Ningyi Li, Xin Song, Yuyang Huang, Jinjing Zhang, Wenxuan Zhang
Summary: Transformers are essential in power systems. Researchers have focused on fault diagnosis and aging state assessment. This study conducted accelerated thermal aging and Raman scattering experiments on oil-paper insulation samples to detect aging states accurately. They categorized the samples into different aging stages based on the polymerization degree of the insulating paper. Principal component analysis (PCA), multi-dimensional scale change method (MDS), and isometric mapping algorithm (Isomap) were used to extract features from the Raman spectra. The XGBoost classifier, optimized through Bayesian hyperparameter optimization (BO-XGBoost), was employed to distinguish between four and ten states among 175 groups of samples after feature extraction. The results showed that Isomap achieved the highest average discriminative accuracy, with 97.0% and 95.1% for aging states four and ten respectively, indicating that Raman spectroscopy manifold dimension transformation enhances the distinctiveness between samples of different aging states. The diagnostic model constructed with Isomap and BO-XGBoost enables accurate discrimination of the aging states of oil-paper insulation.
APPLIED SCIENCES-BASEL
(2023)
Article
Spectroscopy
Si Yang, Chenxi Li, Yang Mei, Wen Liu, Rong Liu, Wenliang Chen, Donghai Han, Kexin Xu
Summary: This study developed a novel method for corn variety discrimination using Terahertz spectroscopy and signal classification analysis, with Support Vector Machine (SVM) identified as the better classification algorithm achieving higher identifying accuracy.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Applied
Risa Hara, Mika Ishigaki, Yukihiro Ozaki, Tofael Ahamed, Ryozo Noguchi, Aiko Miyamoto, Takuma Genkawa
Summary: This study investigated the effects of different exposure times on the quantitation and discrimination accuracy of carotenoids in fruits and vegetables using Raman spectroscopy. The results showed that the accuracy of the PLSR model decreased with shorter exposure times, while the accuracy of the PLS-DA model was not affected by exposure time.
Article
Biochemistry & Molecular Biology
Balkis Aouadi, Flora Vitalis, Zsanett Bodor, John-Lewis Zinia Zaukuu, Istvan Kertesz, Zoltan Kovacs
Summary: This study aimed to compare the use of near infrared spectroscopy (NIRS) and the aquaphotomics approach in assessing adulteration in ground coffee and liquid coffee. The results showed that chemometrics spectra analysis could effectively distinguish between different coffee samples and accurately estimate the presence of Robusta coffee. The aquagrams results highlighted the unique characteristics of each coffee variety and their blends, indicating the potential of these methods for authenticating liquid coffee based on the water-related fingerprint and Robusta-to-Arabica ratio.
Article
Environmental Sciences
Yanyan Li, Linqiao Han, Xiaolei Liu
Summary: An improved method based on CEEMD and MPCA was proposed to enhance the accuracy of GNSS positioning and extract features. The results showed that the proposed method outperformed conventional Wavelet Decomposition-Principal Component Analysis (WD-PCA) and Empirical Mode Decomposition-Principal Component Analysis (EMD-PCA) in eliminating low- and high-frequency noise, making it suitable for denoising nonlinear and nonstationary GNSS position sequences.
Article
Spectroscopy
Nerea Iturrioz-Rodriguez, Daniele De Pasquale, Pietro Fiaschi, Gianni Ciofani
Summary: The study used Raman spectroscopy to compare GBM cells with healthy astrocytes, identifying that the region between 1000 and 1300 cm(-1) can effectively distinguish cancer cells from healthy cells. The model achieved an average accuracy of 92.5% in discriminating cancer cells from healthy cells.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Spectroscopy
R. Hinojosa-Nava, E. Mejia-Uriarte, A. R. Vazquez-Olmos, R. Y. Sato-Berru
Summary: This study investigated the hydrogen release process of ammonia borane using Raman spectroscopy, principal component analysis, and molecular simulation. Three stages of release were observed, and it was found that a faster heating rate helped reduce distortion in the release process. Molecular simulation suggested that dihedral rotation and stretching of the hydrogen bonds could occur before the first release step.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Spectroscopy
Martina Bonsignore, Sebastiano Trusso, Claudia De Pasquale, Guido Ferlazzo, Alessandro Allegra, Vanessa Innao, Caterina Musolino, Domenico Franco, Laura Maria De Plano, Salvatore Pietro Paolo Guglielmino, Fortunato Neri, Enza Fazio
Summary: In this study, micro-Raman spectroscopy was used to explore the spectral differences between different subsets of multiple myeloma plasma cells. The differences were analyzed through principal component analysis, revealing changes in protein and lipid contributions. This technology can be proposed as a diagnostic tool for rapid cell identification and assessment of intracellular biochemical changes in cancer cells.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemistry & Molecular Biology
Jing Huang, Nairveen Ali, Elsie Quansah, Shuxia Guo, Michel Noutsias, Tobias Meyer-Zedler, Thomas Bocklitz, Juergen Popp, Ute Neugebauer, Anuradha Ramoji
Summary: This study utilized various vibrational spectroscopic techniques and fluorescence lifetime imaging method to investigate the distribution of biomolecules in dried plasma and serum samples. By studying samples from healthy donors and patients with cardiac-related diseases, it was found that there were variations in biomolecule distribution patterns during the drying process.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Spectroscopy
Christina Wichmann, Thomas Bocklitz, Petra Roesch, Juergen Popp
Summary: Raman spectroscopy has become an established method for studying medical, biological, or environmental samples. The concentration of CO2, which cannot be controlled, may have a significant impact on bacteria and bacterial composition in medical samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Review
Chemistry, Analytical
Dana Cialla-May, Christoph Krafft, Petra Roesch, Tanja Deckert-Gaudig, Torsten Frosch, Izabella J. Jahn, Susanne Pahlow, Clara Stiebing, Tobias Meyer-Zedler, Thomas Bocklitz, Iwan Schie, Volker Deckert, Juergen Popp
ANALYTICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Elen Tolstik, Nairveen Ali, Shuxia Guo, Paul Ebersbach, Dorothe Moellmann, Paula Arias-Loza, Johann Dierks, Irina Schuler, Erik Freier, Joerg Debus, Hideo A. Baba, Peter Nordbeck, Thomas Bocklitz, Kristina Lorenz
Summary: Vibrational spectroscopy, particularly CARS imaging, shows promise in diagnosing diseases like Fabry disease by detecting biomolecular shifts. The combination of CARS and multivariate data analysis allows for reliable differentiation between disease and control groups.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemical Research Methods
Amir Nakar, Aikaterini Pistiki, Oleg Ryabchykov, Thomas Bocklitz, Petra Roesch, Juergen Popp
Summary: Raman spectroscopy was successfully used to differentiate different pathogens of the Enterobacteriaceae family, with UV-Resonance Raman spectroscopy outperforming 532 nm excitation in genus-level classification and achieving species-level classification for Klebsiella oxytoca for the first time.
JOURNAL OF BIOPHOTONICS
(2022)
Article
Spectroscopy
Bjoern Lorenz, Shuxia Guo, Christoph Raab, Patrick Leisching, Thomas Bocklitz, Petra Roesch, Juergen Popp
Summary: Raman spectroscopy is a promising tool for bacterial identification, but background removal is crucial for conventional Raman spectroscopy. Shifted excitation Raman difference spectroscopy (SERDS) eliminates the background and shows potential for highly fluorescent samples. This study compares the advantages of SERDS and conventional Raman spectroscopy in the study and identification of bacteria, using spectra sets of four bacterial species.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Review
Biochemistry & Molecular Biology
Kazi Sultana Farhana Azam, Oleg Ryabchykov, Thomas Bocklitz
Summary: This paper presents an overview of the advances in data fusion approaches in the medical and biomedical fields. The goal is to provide a more accurate description of a sample by combining data from multiple sources and minimizing the uncertainty of the results. The most prevalent combination is image-to-image fusion, and most data fusion approaches are applied together with deep learning or machine learning methods.
Article
Biochemical Research Methods
Rola Houhou, Elsie Quansah, Tobias Meyer-zedler, Michael Schmitt, Franziska Hoffmann, Orlando Guntinas-lichius, Juergen Popp, Thomas Bocklitz
Summary: Biophotonic multimodal imaging techniques are used to study biological samples, but the measurement time increases significantly for high-resolution images. Mathematical methods and artificial intelligence (AI) based approaches were compared in this research to shorten the acquisition time and improve data quality. The AI methods included transfer learning using the pre-trained network DnCNN and training networks using augmented images. Deep learning techniques showed potential in improving image quality and reducing acquisition time. The proposed network had a simpler architecture compared to similar-performing but highly parametrized networks.
BIOMEDICAL OPTICS EXPRESS
(2023)
Article
Chemistry, Analytical
Susanne Pahlow, Marie Richard-Lacroix, Franziska Hornung, Nilay Koese-Vogel, Thomas G. Mayerhoefer, Julian Hniopek, Oleg Ryabchykov, Thomas Bocklitz, Karina Weber, Ralf Ehricht, Bettina Loeffler, Stefanie Deinhardt-Emmer, Juergen Popp
Summary: We present a magnetic bead-based sample preparation method that allows for the differentiation of severe acute respiratory syndrome coronavirus type 2 (SARS-CoV-2) positive and negative samples using Raman spectroscopy. The beads are functionalized with the angiotensin-converting enzyme 2 (ACE2) receptor protein, which selectively enriches SARS-CoV-2 on the bead surface. Raman measurements enable direct discrimination between SARS-CoV-2 positive and negative samples. This approach can also be applied to other virus species by exchanging the recognition element.
Article
Chemistry, Analytical
J. Nicholas Taylor, Aurelien Pelissier, Kentaro Mochizuki, Kosuke Hashimoto, Yasuaki Kumamoto, Yoshinori Harada, Katsumasa Fujita, Thomas Bocklitz, Tamiki Komatsuzaki
Summary: Raman hyperspectral microscopy is a valuable tool in biological and biomedical imaging. However, contamination from extrinsic background significantly affects classification models. To mitigate this issue, researchers developed an extrinsic background correction method and demonstrated its use in combination with existing methods on Raman hyperspectral images.
ANALYTICAL CHEMISTRY
(2023)
Review
Biochemistry & Molecular Biology
Azadeh Mokari, Shuxia Guo, Thomas Bocklitz
Summary: Infrared spectroscopy is an important and widely used technology in the fields of biology, chemistry, and medicine. However, it is susceptible to interference factors such as scattering, reflection, and interference. Advanced data analysis methods are needed to remove these interferences and translate the spectral signals into useful biological/chemical information.
Article
Chemistry, Analytical
Abdul Halim Bhuiyan, Jean-Emmanuel Clement, Zannatul Ferdous, Kentaro Mochizuki, Koji Tabata, James Nicholas Taylor, Yasuaki Kumamoto, Yoshinori Harada, Thomas Bocklitz, Katsumasa Fujita, Tamiki Komatsuzaki
Summary: A line illumination Raman microscope is used to extract spatial and spectral information from samples faster than raster scanning microscopes. Non-uniform laser line illumination can introduce artifacts and lower the accuracy of machine learning models. To address this issue, a detrending scheme based on random forest regression and position-dependent wavenumber calibration is proposed, which significantly reduces artifacts and improves the differentiability of sample states.
Article
Spectroscopy
Sara Mostafapour, Thomas Doerfer, Ralf Heinke, Petra Rosch, Juergen Popp, Thomas Bocklitz
Summary: Raman reference libraries are useful for identifying components in unknown samples, but Raman spectra are sensitive to experimental conditions. This study evaluates different data pre-treatment methods to minimize spectral differences caused by different experimental conditions. The results show that the choice of pre-treatment method strongly affects the analysis results, improving prediction accuracy.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Yi-Ju Chen, Gabriele Schmidl, Andrea Dellith, Annett Gawlik, Guobin Jia, Thomas Bocklitz, Xiaofei Wu, Jonathan Plentz, Jer-Shing Huang
Summary: Plasmonic nanoparticle arrays with specific lattice arrangement were optimized for various applications by combining nanosphere lithography (NSL) with thermal annealing or nanosecond-pulsed laser treatment to refine particle morphology and lattice arrangement. The effects of the two treatment methods on the particle morphology and lattice arrangement were comparatively studied. The differences in spectra observed can be attributed to the varying particle morphology, resulting in a significant change in localized surface plasmon resonance (SLR).
Article
Chemistry, Multidisciplinary
Yi-Ju Chen, Gabriele Schmidl, Andrea Dellith, Annett Gawlik, Guobin Jia, Thomas Bocklitz, Xiaofei Wu, Jonathan Plentz, Jer-Shing Huang
Summary: This work investigates the refinement effect of thermal annealing or ns-pulsed laser treatment methods on the morphology and optical responses of mono- and bi-metallic plasmonic honeycomb lattice prepared by nanosphere lithography.