Review
Chemistry, Analytical
Puneet Mishra, Dario Passos, Federico Marini, Junli Xu, Jose M. Amigo, Aoife A. Gowen, Jeroen J. Jansen, Alessandra Biancolillo, Jean Michel Roger, Douglas N. Rutledge, Alison Nordon
Summary: This paper provides a critical and comprehensive review of the major benefits and potential pitfalls of current deep learning techniques used for spectral data modeling. Although it focuses on near-infrared (NIR) spectral data in chemometric tasks, many of the findings can be applied to other spectral techniques. Finally, empirical guidelines on the best practices for using deep learning for the modeling of spectral data are provided.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Applied
Cagri Cavdaroglu, Banu Ozen
Summary: This study successfully identified the adulteration of vinegars with spirit vinegar and synthetic acetic acid using UV-visible and FTIR spectroscopic methods combined with chemometric methods and ANN. The correct classification rate reached at least 94.3%, indicating that both UV-visible and FTIR spectroscopy can be rapid and accurate ways to detect adulteration in vinegars regardless of the type of adulterant.
Article
Automation & Control Systems
Nikolas Mateus Pereira de Souza, Brenda Hunter Machado, Licerio Vicente Padoin, Daniel Pra, Andre Poisl Fay, Mayara de Arruda Tomaz, Valeriano Antonio Corbellini, Alexandre Rieger
Summary: Attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy was used as a rapid and non-invasive bioscreening tool for breast cancer detection in blood plasma. Three PLS-ANNDA models were created to differentiate cancer from non-cancer subjects, group molecular subtypes, and individually discriminate subtypes. Significant spectral differences were found in four intervals for molecular subtypes and control. The peak at 1739 cm-1 was the most sensitive for breast cancer screening. ATR-FTIR coupled with PLS-ANNDA shows promise as a screening option for breast cancer.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Spectroscopy
N. Gonzalez-Viveros, J. Castro-Ramos, P. Gomez-Gil, H. H. Cerecedo-Nunez
Summary: This study analyzed the vibrational Raman peak positions of lyophilized HbA1c powder and built a regression model to quantify percentages of HbA1c for unknown concentrations. The regression based on Raman spectra achieved a Root Mean Square Error in Cross-Validation of 0.08% +/- 0.04, and included detailed molecular assignment of the average spectra.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Multidisciplinary Sciences
Jie Yang, Xiaomei Chen, Cainan Luo, Zhengfang Li, Chen Chen, Shibin Han, Xiaoyi Lv, Lijun Wu, Cheng Chen
Summary: This paper introduces a SERS technology based on annealed AgNPs/PSB composite substrate combined with deep learning algorithm for early identification and screening of immune diseases and chronic kidney diseases. The results show that this technology performs well in diagnosis and has great research value and development prospects.
SCIENTIFIC REPORTS
(2023)
Article
Spectroscopy
Mahendra K. Shukla, Philippa Wilkes, Norma Bargary, Katherine Meagher, Dikshitkumar Khamar, Donal Bailey, Sarah P. Hudson
Summary: Monoclonal antibodies are highly specific and effective therapies for chronic diseases. However, traditional identification methods for therapeutic proteins have limitations such as lengthy sample preparation, contamination risks, and sample destruction. In this study, Raman spectroscopy combined with chemometrics was used to develop a rapid and non-destructive identification technique for monoclonal antibody-based drug substances, demonstrating its potential in the biopharmaceutical industry.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Ugur Parlatan, Mehmet Ozgun Ozen, Ibrahim Kecoglu, Batuhan Koyuncu, Hulya Torun, Davod Khalafkhany, Irem Loc, Mehmet Giray Ogut, Fatih Inci, Demir Akin, Ihsan Solaroglu, Nesrin Ozoren, Mehmet Burcin Unlu, Utkan Demirci
Summary: Researchers have developed a method that combines surface-enhanced Raman spectroscopy (SERS) with machine learning algorithms to classify extracellular vesicles (EVs) derived from different cell lines and determine their cellular origins. This machine learning-assisted SERS method allows for label-free investigation of EV preparations and differentiation between cancer cell-derived exosomes and healthy cell-derived exosomes, offering new avenues for early detection and monitoring of diseases.
Article
Spectroscopy
Jesus Calvo-Castro, Steve N. Tchakounte, Valentina Guarino, Adeel A. Ahmed, Jacqueline L. Stair
Summary: This study presents a novel approach for the detection of psychoactive substances in complex mixtures. By evaluating the spectral dissimilarities of NPS products and their constituent adulterants, and using key spectral signatures for detection, accurate detection of NPS has been achieved. The method performs well for mixtures of varying concentrations and complexities.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Chemistry, Analytical
Hongzhi Liang, Aori Qileng, Haoran Shen, Yaowei Zhou, Weipeng Liu, Hongtao Lei, Yingju Liu
Summary: A time-based readout (TBR) device controlled by a smartphone was developed for the sensitive and selective immunoassay of rosiglitazone (RSG). The TBR device showed linear responses for the detection of RSG and has the potential for point-of-care monitoring of hazardous materials in food or the environment.
ANALYTICAL CHEMISTRY
(2022)
Review
Pharmacology & Pharmacy
Ming Gao, Sibo Liu, Jianan Chen, Keith C. Gordon, Fang Tian, Cushla M. McGoverin
Summary: Drug development is a time-consuming process with high failure rates, where pharmaceutical formulation development plays a crucial role in linking new chemical entities to clinical trials. Artificial intelligence and Raman spectroscopy have the potential to accelerate formulation development and provide new pathways for high-quality data gathering.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2021)
Article
Biochemical Research Methods
Kessia Nattaly Oliveira dos Santos, Monica Benicia Mamian-Lopez
Summary: Optical sensors can detect various substances, from biological samples to hazardous substances. In this study, a colorimetric nanoantenna sensor using gold nanoparticles embedded in poly(vinyl alcohol) and decorated with a dye was constructed. The sensor demonstrated potential reusability and was used to visually detect H2O2 with a smartphone-based app. Chemometric modeling of the app data allowed for a detection limit of 0.0058% of H2O2 and visual observation of sensor changes, supporting the combination of nanoantenna sensors with chemometric tools for sensor design. This approach has the potential to enable visual detection and colorimetric quantification of analytes in complex samples.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2023)
Article
Spectroscopy
Anna Luiza B. Brito, Carlotta Brueggen, Gulce Ogruc Ildiz, Rui Fausto
Summary: This study utilized Raman spectroscopy to investigate the impact of menopause on hair growth, revealing a decrease in hair cuticle thickness and the prevalence of disulphide bonds. Through a novel chemometrics approach, statistical models for hair sample classification were successfully developed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Analytical
Edward Curran Eggertson, Francesca Venturini
Summary: This study investigates the changes in carotenoid concentration in extra virgin olive oil (EVOO) as it oxidizes under accelerated thermal aging using resonant Raman spectroscopy (RRS). The conventional method, HPLC, used to determine carotenoid concentration is costly and time-consuming. The study finds that the resonant Raman technique amplifies the weak carotenoid signals and identifies Raman intensity ratios as indicators of aging effects.
Article
Spectroscopy
Karlis Berzins, Samuel D. L. Harrison, Claudia Leong, Sara J. Fraser-Miller, Michelle J. Harper, Aly Diana, Rosalind S. Gibson, Lisa A. Houghton, Keith C. Gordon
Summary: Raman and ATR-FTIR spectroscopy were used to analyze 208 breast milk samples as part of a larger research study. Comprehensive qualitative and quantitative analysis was carried out using chemometric methods, revealing the relationship between macronutrients and sample metadata. The study location and primary food sources were found to have a stronger impact on fat composition than its absolute content, highlighting the limitations and challenges of using spectroscopic techniques for this type of analysis.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemical Research Methods
Krzesimir Ciura, Strahinja Kovacevic, Monika Pastewska, Hanna Kapica, Martyna Kornela, Wieslaw Sawicki
Summary: Screening physicochemical properties is crucial in drug discovery, and biomimetic chromatography is an effective tool for simulating molecule-membrane interactions. This study developed a model to predict chromatographic hydrophobicity index and analyzed a set of 261 molecules to enhance understanding of pharmacological activity and toxicity. The study also utilized multiple linear regression and artificial neural networks to select the best ANN model for accurate predictions.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Biotechnology & Applied Microbiology
Jose Blanca, Javier Montero-Pau, Christopher Sauvage, Guillaume Bauchet, Eudald Illa, Maria Jose Diez, David Francis, Mathilde Causse, Esther van der Knaap, Joaquin Canizares
Article
Food Science & Technology
Jessica L. Cooperstone, Robin A. Ralston, Ken M. Riedl, Thomas C. Haufe, Ralf M. Schweiggert, Samantha A. King, Cynthia D. Timmers, David M. Francis, Gregory B. Lesinski, Steven K. Clinton, Steven J. Schwartz
MOLECULAR NUTRITION & FOOD RESEARCH
(2015)
Article
Plant Sciences
Sung-Chur Sim, Matthew D. Robbins, Saranga Wijeratne, Hui Wang, Wencai Yang, David M. Francis
Article
Chemistry, Applied
Jessica L. Cooperstone, David M. Francis, Steven J. Schwartz
Article
Food Science & Technology
Morgan J. Cichon, Ken M. Riedl, Lei Wan, Jennifer M. Thomas-Ahner, David M. Francis, Steven K. Clinton, Steven J. Schwartz
MOLECULAR NUTRITION & FOOD RESEARCH
(2017)
Article
Nutrition & Dietetics
Jessica L. Cooperstone, Janet A. Novotny, Ken M. Riedl, Morgan J. Cichon, David M. Francis, Robert W. Curley, Steven J. Schwartz, Earl H. Harrison
AMERICAN JOURNAL OF CLINICAL NUTRITION
(2018)
Article
Plant Sciences
Debora Liabeuf, Sung-Chur Sim, David M. Francis
Article
Nutrition & Dietetics
Elizabeth M. Grainger, Nancy E. Moran, David M. Francis, Steven J. Schwartz, Lei Wan, Jennifer Thomas-Ahner, Rachel E. Kopec, Ken M. Riedl, Gregory S. Young, Ronney Abaza, Robert R. Bahnson, Steven K. Clinton
JOURNAL OF NUTRITION
(2019)
Article
Multidisciplinary Sciences
Sung-Chur Sim, Gregor Durstewitz, Joerg Plieske, Ralf Wieseke, Martin W. Ganal, Allen Van Deynze, John P. Hamilton, C. Robin Buell, Mathilde Causse, Saranga Wijeratne, David M. Francis
Article
Multidisciplinary Sciences
Jessica L. Cooperstone, Kathleen L. Tober, Ken M. Riedl, Matthew D. Teegarden, Morgan J. Cichon, David M. Francis, Steven J. Schwartz, Tatiana M. Oberyszyn
SCIENTIFIC REPORTS
(2017)
Article
Agronomy
Upinder Gill, John W. Scott, Reza Shekasteband, Eben Ogundiwin, Cees Schuit, David M. Francis, Sung-Chur Sim, Hugh Smith, Samuel F. Hutton
THEORETICAL AND APPLIED GENETICS
(2019)
Article
Chemistry, Analytical
Michael P. Dzakovich, Elisabet Gas-Pascual, Caleb J. Orchard, Eka N. Sari, Ken M. Riedl, Steven J. Schwartz, David M. Francis, Jessica L. Cooperstone
JOURNAL OF AOAC INTERNATIONAL
(2019)
Article
Agriculture, Multidisciplinary
Siqiong Zhong, Mariona Vendrell-Pacheco, Brian Heskitt, Chureeporn Chitchumroonchokchai, Mark Failla, Sudhir K. Sastry, David M. Francis, Olga Martin-Belloso, Pedro Elez-Martinez, Rachel E. Kopec
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2019)
Article
Agronomy
Vladimir Cambiaso, Gustavo Ruben Rodriguez, David Merrill Francis