Frontiers in analytical science最新文献

{"title":"Detection and removal of emerging contaminants from water bodies: A statistical approach","authors":"A. Banerjee, Surjit Singh, A. Ghosh","doi":"10.3389/frans.2023.1115540","DOIUrl":"https://doi.org/10.3389/frans.2023.1115540","url":null,"abstract":"The integration of mathematical modelling in different scientific domains has increased dramatically in recent years. In general, modelling involves using programming languages, manipulating matrices, designing algorithms, and tracking functions and data to gain new insights and more quantitative and qualitative information about systems. These strategies have motivated researchers to investigate numerous approaches to accurately solve a variety of problems. In this direction, modelling and simulation have been used to create sensitive and focused detection methods for a variety of applications, including environmental control. New pollutants, including pesticides, heavy metals, and medications, are endangering wildlife by poisoning water supplies. As a result, numerous biosensors that use modelling for effective environmental monitoring have been documented in the literature. The most current model-inspired biosensors used for environmental monitoring will be discussed in this review study. Additionally, each analytical biosensor’s capabilities and degree of success will be discussed. Finally, present difficulties in this area will be highlighted.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47315147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mass spectrometry and machine learning in the identification of COVID-19 biomarkers","authors":"L. C. Lázari, Gilberto Santos de Oliveira, Janaina Macedo-da-Silva, L. Rosa-Fernandes, G. Palmisano","doi":"10.3389/frans.2023.1119438","DOIUrl":"https://doi.org/10.3389/frans.2023.1119438","url":null,"abstract":"Identifying specific diagnostic and prognostic biological markers of COVID-19 can improve disease surveillance and therapeutic opportunities. Mass spectrometry combined with machine and deep learning techniques has been used to identify pathways that could be targeted therapeutically. Moreover, circulating biomarkers have been identified to detect individuals infected with SARS-CoV-2 and at high risk of hospitalization. In this review, we have surveyed studies that have combined mass spectrometry-based omics techniques (proteomics, lipdomics, and metabolomics) and machine learning/deep learning to understand COVID-19 pathogenesis. After a literature search, we show 42 studies that applied reproducible, accurate, and sensitive mass spectrometry-based analytical techniques and machine/deep learning methods for COVID-19 biomarker discovery and validation. We also demonstrate that multiomics data results in classification models with higher performance. Furthermore, we focus on the combination of MALDI-TOF Mass Spectrometry and machine learning as a diagnostic and prognostic tool already present in the clinics. Finally, we reiterate that despite advances in this field, more optimization in the analytical and computational parts, such as sample preparation, data acquisition, and data analysis, will improve biomarkers that can be used to obtain more accurate diagnostic and prognostic tools.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48236987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"What information is contained in experimentally determined lipid profiles?","authors":"D. Schwudke","doi":"10.3389/frans.2023.1157582","DOIUrl":"https://doi.org/10.3389/frans.2023.1157582","url":null,"abstract":"Hundreds of molecular species make up the cellular lipidome. In this minireview, considerations for interpreting membrane and storage lipid profile changes that are often the focal point of lipidomic studies are discussed. In addition, insights how the most conserved molecular patterns are formed in eukaryotic systems and the consequences for the perturbation of lipid homeostasis are addressed. The implications of lipid identification specificity and experimental variability on modeling membrane structure and systemic responses are also discussed. The profile changes of membrane and storage lipids are bound to the kinetics of the metabolic system, and experimental design and functional interpretation in lipidomic research should be adapted accordingly.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44671701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating metformin-active substances from different manufacturing sources by NIR, NMR, high-resolution LC-MS, and chemometric analysis for the prospective classification of legal medicines","authors":"M. Raimondo, Francesca Prestinaci, F. Aureli, Giulia D’Ettorre, M. Gaudiano","doi":"10.3389/frans.2023.1091764","DOIUrl":"https://doi.org/10.3389/frans.2023.1091764","url":null,"abstract":"Introduction: The characterisation of active substances is an essential tool to ensure the traceability and authenticity of legal medicines. Metformin is a well-established biguanide derivative recommended in oral formulations as a first-line treatment for type 2 diabetes. With its increasing demand, metformin is likely to be an attractive target for falsification and substandard production, thus posing health risks to consumers. Methods that are able to identify even small differences in active pharmaceutical ingredients (APIs) are deemed necessary. The detection of fraudulent practices in APIs is not straightforward, and a single technique that can provide sufficient information to unambiguously address this issue is still not available. Methods: This study investigated an integrated analytical platform based on NIR, 1H-NMR, 13C-NMR, and high-resolution LC-MS combined with chemometrics to profile 32 metformin hydrochloride samples originating from several global authorised manufacturers. The study's aim was to explore differences in the chemical characteristics of metformin hydrochloride APIs to identify or predict a possible classification for each manufacturer in view of prospective authenticity studies. Different pre-processing methods were applied; bucket tables for 1H- and 13C-NMR were obtained, while mass spectrometry data were processed in targeted and untargeted modes. Datasets were individually analysed and merged by a multivariate unsupervised method and performing principal component analysis (PCA). Results and Discussion: The results evidenced differences in cluster behaviour, depending on manufacturers. Each technique has shown a specific clustering tendency, highlighting how different analytical approaches are able to characterise metformin APIs. Some manufacturers’ samples, however, showed similar behaviour independently of the techniques. NIR and 1H-NMR were confirmed as the more predictive techniques if taken individually; 1H-NMR, in particular, achieved good separation between the samples of the two most representative manufacturers. For LC-MS, the targeted approach resulted in a separation in groups clearer than that of the untargeted approach. Nevertheless, the untargeted LC-MS approaches presented in this paper could be a possible alternative to obtaining different information for drug substances, with several different and complex synthetic pathways leading to several unknown impurities. Further grouping of manufacturers emerged by data fusion, highlighting its potential in the traceability of metformin.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41530757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Miniaturized NIR spectroscopy and chemometrics: A smart combination to solve food authentication challenges","authors":"Arian Amirvaresi, H. Parastar","doi":"10.3389/frans.2023.1118590","DOIUrl":"https://doi.org/10.3389/frans.2023.1118590","url":null,"abstract":"Over the years, technology has allowed more accurate, more effective, and prompt food integrity assessments to assure the quality and authenticity of food material. Thanks to the development of portable and hand-held near infrared (NIR) as a rapid, reliable, non-destructive, and user-friendly instrument, on-site food analysis is provided with more feasibility. However, miniaturized NIR devices have some significant challenges due to the presence of varying noise resources which can lead to misinterpretation. In this context, chemometric methods with the capability of resolution, identification, classification, and calibration play a pivotal role in achieving precise and in-depth comprehension of the data. In the present mini-review, we will discuss miniaturized NIR instrumentation, some chemometric concepts, and introduce the most popular algorithm in food authentication problem. The main feature of this review is avoiding mathematical details as much as possible to make the material accessible to a broad audience but highlighting the key features of chemometric methods with some simple illustrative examples in the scope of food authenticity.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45418001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Determination of dissociation constants via quantitative mass spectrometry","authors":"Jonathan Schulte, Jan-Niklas Tants, Julian von Ehr, A. Schlundt, N. Morgner","doi":"10.3389/frans.2023.1119489","DOIUrl":"https://doi.org/10.3389/frans.2023.1119489","url":null,"abstract":"The interplay of biomolecules governs all cellular processes. Qualitative analysis of such interactions between biomolecules as well as the quantitative assessment of their binding affinities are essential for the understanding of biochemical mechanisms. As scientific interest therefore moves beyond pure structural investigation, methods that allow for the investigation of such interactions become increasingly relevant. In this perspective we outline classical methods that are applicable for the determination of binding constants and highlight specifically mass spectrometry based methods. The use of mass spectrometry to gain quantitative information about binding affinities however is a still developing field. Here, we discuss different approaches, which emerged over the last years to determine dissociation constants (KD) with mass spectrometry based methods. Specifically, we highlight the recent development of quantitative Laser Induced Liquid Bead Ion Desorption (qLILBID) mass spectrometry for the example of double stranded deoxyribonucleic acids as well as for different RNA—RNA binding protein systems. We show that quantitative laser induced liquid bead ion desorption can successfully be used for the top down investigation of complexes and their dissociation constants values ranging from low nM to low µM affinities.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46730385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"What clinical metabolomics will bring to the medicine of tomorrow","authors":"A. Le Gouellec, C. Plazy, B. Toussaint","doi":"10.3389/frans.2023.1142606","DOIUrl":"https://doi.org/10.3389/frans.2023.1142606","url":null,"abstract":"The purpose of this review is to explore how clinical metabolomics could help physicians in the future. The recent advent of medical genomics brings new and interesting technological tools to measure genetic predispositions to a disease. But metabolomics will allow us to go even further by linking the patient’s pathological phenotype with gene expression defects and metabolic disorders. It is in this context that the clinical chemist must adapt and be a force of proposal to meet these health challenges. He must help the clinician by mastering these new innovative tools, in order to participate in the implementation of clinical studies for the discovery of biomarkers, but also to propose the assays of biomarkers called “signatures,” which can be composite biomarkers or fingerprints, which will ultimately guide the clinician. He will have to propose them as clinical chemistry tests. In the first part, we will look at some concrete examples of the use of clinical metabolomics in clinical research projects that have led to the identification of a new biomarker. We will use the example of trimethylamine N-oxide (or TMAO) and review the clinical studies that have proposed TMAO as a biomarker for cardiovascular diseases. In a second part, we will see through bibliographic studies, how the metabolomic fingerprint can be useful to build a supervised model for patient stratification. In conclusion, we will discuss the limitations currently under debate.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42644384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development and validation of an ultraviolet-visible spectrophotometric method for quantifying oxytetracycline for veterinary use","authors":"Jacques Mbuyi Kaluka Tshibamba, Jocelyn Mankulu Kakumba, Timothy Mavanga Mabaya, Roland Marini Djang’ieng’a, J. M. Kindenge","doi":"10.3389/frans.2023.1066348","DOIUrl":"https://doi.org/10.3389/frans.2023.1066348","url":null,"abstract":"Livestock breeding plays a key role in sub-Saharan Africa because it is an important source of highly valued protein in the human diet, and because it is an essential driver for socio-economic development. It represents a form of investment and is also important from a socio-cultural point of view (ceremonies, social position, etc.). Livestock is an important source of income, livelihood, nutrition, and food security. However, livestock breeding faces, among other things, major sanitary constraints. Furthermore, the circulation of non-compliant antibiotics on the market constitutes a major threat to animal health, public health, and the environment. This research aims to develop and validate a UV-vis method for quantifying pharmaceutical oxytetracycline. The method developed was validated following the total error strategy as a decision tool in the accuracy profile. After its completion, the method demonstrated good absolute and relative bias and was within a tolerable interval of [−2%, +2%]. The method was also repeatable with intermediate precision, with respectively lower values than 2% and 4%. We also assessed the recovery and accuracy of the method as fitting with the specification limits. After its validation, the method was quantified in 47 oxytetracycline injectable samples, where we obtained 28 samples complying with specifications and 19 that did not. That led us to conclude that the developed method was validated and appropriate for quantification in terms of the routine quality control of oxytetracycline injection. The method needs to be reviewed and revalidated accordingly for other pharmaceutical presentations.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44207359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advances and strategies for capillary electrophoresis in the characterization of traditional Chinese medicine: A review of the past decade (2011–2021)","authors":"S. Shamsi, Jalpa U. Patel","doi":"10.3389/frans.2023.1059884","DOIUrl":"https://doi.org/10.3389/frans.2023.1059884","url":null,"abstract":"While traditional Chinese medicine (TCM) is considered a valuable resource for drug discovery and form a potential basis for drug development, they also carry substantial safety risks due to adverse drug reactions and a lack of understanding of their mechanisms of action. However, due to their highly complex composition, valid analytical methodologies for analyzing TCMs must be developed and promoted. An extensive search of published research and review of scientific papers implies that the increased efficiency and sensitivity of capillary electrophoresis (CE) has attracted much research attention. This review provides an in-depth assessment of CE applications for TCM analysis published in the open literature in the last decade (2011–2021). Our survey findings showed that capillary zone electrophoresis (CZE) with ultraviolet (UV) detection is a capillary electromigration technique frequently utilized for the efficient separation, identification, and quantitation of various active components in highly complex matrices. Different extraction methods, modifiers to the background electrolyte, preconcentration techniques, and mass spectrometry (MS) detectors are used to enhance CE separation selectivity and TCM sensitivity.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42158781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Causal analysis of nitrogen oxides emissions process in coal-fired power plant with LiNGAM","authors":"Tatsuki Saito, Koichi Fujiwara","doi":"10.3389/frans.2023.1045324","DOIUrl":"https://doi.org/10.3389/frans.2023.1045324","url":null,"abstract":"Coal has been an important energy source worldwide; however, it is the largest source of nitrogen oxide (NOx) emissions because the amount of nitrogen in coal is larger than that of other fossil fuels. Precise control of NOx emissions is required in operations of coal-fired power plants from the viewpoint of air pollution control. Although theoretical analyses of NOx generation from a coal-fired power plant have been conducted, it is difficult to precisely predict NOx generation in an actual plant. NOx generation is affected by various factors, such as furnace design and operating conditions, and there are complicated relationships among them. Thus, it is necessary to identify important operating factors that affect NOx generation in actual coal-fired power plants. A linear non-Gaussian acyclic model (LiNGAM) is an exploratory causal analysis method that identifies a causal ordering of variables and their connection strengths without any prior knowledge of causal relationships among variables. In this study, we analyzed real operation data collected from a coal-fired power plant using LiNGAM to identify factors of NOx generation. The causal relationship between process variables and NOx generation was estimated by means of LiNGAM, and the connectional strengths of the variables on NOx generation were derived. The analysis results agreed with previous reports on NOx generation mechanisms, such as combustion air temperature, steam temperature on a specific side of the furnace, and air flow rate of forced draft fans. In addition, we found the steam flow rate and the furnace pressure as new candidate factors of NOx generation through causal analysis using LiNGAM, which heretofore has not been suggested. Our analysis result should contribute to reducing NOx emissions from coal-fired power plants in the future.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43310581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}