Frontiers in analytical science最新文献

{"title":"Separation of isobaric phosphorothioate oligonucleotides in capillary electrophoresis: study of the influence of cationic cyclodextrins on chemo and stereoselectivity","authors":"Maryam K. Ghassemi, V. Hurlet, J. Crommen, A. Servais, Marianne Fillet","doi":"10.3389/frans.2024.1421463","DOIUrl":"https://doi.org/10.3389/frans.2024.1421463","url":null,"abstract":"Phosphorothioate (PS) oligonucleotides have drawn more and more attention lately due to their great therapeutic potential. The presence of one (or several) phosphorothioate moiety (ies) improves pharmacokinetic properties but at the same time creates an additional chiral center for each phosphorothioate linkage, and thus diastereomers. It is therefore important to develop analytical strategies to monitor individual species to enable more in-depth investigations. In this study, a PVA coated capillary with a background electrolyte made of 100 mM phosphoric acid adjusted to pH 3.0 with triethanolamine was used. A design of experimental approach provides the optimal conditions for the separation of the eight isobaric diastereomers bearing one phosphorothioate linkage (Mix 1), and the separation of the 12 isobaric diastereomers of a mixture made of oligonucleotides with two phosphorothioate linkages (Mix 2). Remarkably, full separation in Mix 1 could be achieved using a combination of a cationic cyclodextrin (2-hydroxy-3-N,N,N-trimethylamino) propyl-γ-CD chloride, and an anionic cyclodextrin (carboxymethyl-β-cyclodextrin sodium salt), while a second cationic cyclodextrin (2-hydroxy-3-N,N,N-trimethylamino) propyl-β-CD chloride) was required for Mix 2, providing additional selectivity.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141346245","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":"Simultaneous determination of small molecules and proteins in wastewater-based epidemiology","authors":"Yolanda Picó, A. Ginebreda, M. Carrascal, Joaquín Abián, Damià Barceló","doi":"10.3389/frans.2024.1367448","DOIUrl":"https://doi.org/10.3389/frans.2024.1367448","url":null,"abstract":"Wastewater-based epidemiology (WBE) aims to understand a population’s consumption habits, exposure to chemicals, and the prevalence of specific diseases or pathogens. This is achieved by the chemical or biological/genomic determination of biomarkers (e.g., excreted metabolic products), which are in urban wastewater generated by that population. WBE has been mostly linked to the determination of small molecules of human origin using liquid-chromatography mass spectrometry (LC-MS). In this Perspective, we provide a state-of-the-art and critical evaluation of further developments in the information achieved by determining small molecules as well as the most promising analytical techniques to enlarge the information obtained. By simultaneously monitoring small and large molecules we can comprehensively trace the population’s health by their consumption of prescribed pharmaceuticals and illegal drugs, as well as by the amount of excreted macromolecule biomarkers such as peptides and proteins. Moreover, species-specific protein sequences allow us to monitor animal populations reflecting farming and slaughterhouse activities (poultry, pigs…) or pest occurrences (rats). To this end, the capability of proteomic studies using high-resolution tandem mass spectrometry is highlighted and compared in the context of other advances in the broader field of high-resolution mass spectrometry (HRMS).","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141355265","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":"A retrospective view on non-linear methods in chemometrics, and future directions","authors":"Frank Westad, G. R. Flåten","doi":"10.3389/frans.2024.1393222","DOIUrl":"https://doi.org/10.3389/frans.2024.1393222","url":null,"abstract":"This perspective article reviews how the chemometrics community approached non-linear methods in the early years. In addition to the basic chemometric methods, some methods that fall under the term “machine learning” are also mentioned. Thereafter, types of non-linearity are briefly presented, followed by discussions on important aspects of modeling related to non-linear data. Lastly, a simulated data set with non-linear properties is analyzed for quantitative prediction and batch monitoring. The conclusion is that the latent variable methods to a large extent handle non-linearities by adding more linear combinations of the original variables. Nevertheless, with strong non-linearities between the X and Y space, non-linear methods such as Support Vector Machines might improve prediction performance at the cost of interpretability into both the sample and variable space. Applying multiple local models can improve performance compared to a single global model, of both linear and non-linear nature. When non-linear methods are applied, the need for conservative model validation is even more important. Another approach is pre-processing of the data which can make the data more linear before the actual modeling and prediction phase.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141101183","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":"A Bayesian approach for constituent estimation in nucleic acid mixture models","authors":"Taichi Tomono, Satoshi Hara, Yusuke Nakai, Kazuma Takahara, Junko Iida, Takashi Washio","doi":"10.3389/frans.2023.1301602","DOIUrl":"https://doi.org/10.3389/frans.2023.1301602","url":null,"abstract":"Mass spectrometry (MS) is a powerful analytical method used for various purposes such as drug development, quality assurance, food inspection, and monitoring of pollutants in the environment. In recent years, with the active development of antibodies and nucleic acid-based drugs, impurities with various modifications are produced. These can lead to a decrease in drug stability, pharmacokinetics, and efficacy, making it crucial to differentiate these impurities. Previously, attempts have been made to estimate the monoisotopic mass and ion amounts in the spectrum generated by electrospray ionization (ESI). However, conventional methods could not explicitly estimate the number of constituents, and discrete state evaluations, such as the probability that the number of constituents is k or k+1, were not possible. We propose a method where, for each possible number of constituents in the sample, mass spectrometry is modeled using parameters like monoisotopic mass and ion counts. Using Simulated Annealing, NUTS, and stochastic variational inference, we determine the parameters for each constituent number model and the maximum posterior probability. Finally, by comparing the maximum posterior probabilities between models, we select the optimal number of constituents and estimate the monoisotopic mass and ion counts under that scenario.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139447020","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":"Editorial: Plant-microbe omics","authors":"Kim K. Hixson, Amit Dhingra, F. Dini‐Andreote, M. Doktycz, T. Tschaplinski, L. Paša-Tolić","doi":"10.3389/frans.2023.1278170","DOIUrl":"https://doi.org/10.3389/frans.2023.1278170","url":null,"abstract":"","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139287462","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":"Editorial: Perspectives in omics 2022","authors":"Sophie Ayciriex","doi":"10.3389/frans.2023.1306435","DOIUrl":"https://doi.org/10.3389/frans.2023.1306435","url":null,"abstract":"","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139319820","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":"Maximizing analytical precision: exploring the advantages of ratiometric strategy in fluorescence, Raman, electrochemical, and mass spectrometry detection","authors":"Manivannan Madhu, S. Santhoshkumar, Wei-Bin Tseng, Wei-Lung Tseng","doi":"10.3389/frans.2023.1258558","DOIUrl":"https://doi.org/10.3389/frans.2023.1258558","url":null,"abstract":"Ratiometric strategy are an invaluable method that helps to detect and quantify analytes. This approach relies on measuring changes in the ratio of two or more signals to improve the accuracy and sensitivity of the results. Ratiometric strategies are widely used in a variety of fields including biomedical, environmental monitoring and food safety. It is particularly popular when traditional single-signal based detection methods are not feasible, especially when interfering substances severely affect the detection. In addition, ratiometric methods have the potential to improve the accuracy and reliability of analyte detection, leading to better results in a variety of complex environments. The article provides a comprehensive review of ratiometric strategy, focusing on ratiometric fluorescent nanoprobes for the visual detection of analytes. This paper also discusses the design of ratiometric two-photon fluorescent probes for biomedical imaging, the synthesis of ratiometric surface-enhanced Raman scattering nanoprobes for the imaging of intracellular analytes, the development of ratiometric molecularly imprinted electrochemical sensors for detection of electroactive species, and the use of isotopically-labeled internal standards in matrix-assisted laser desorption/ionization for ratiometric analysis. The article not only discusses each technique in detail, including its principles, advantages, potential applications, and limitations, but also highlights recent advances in each method and possible future directions.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135817738","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":"Metatranscriptomic analysis of tomato rhizospheres reveals insight into plant-microbiome molecular response to biochar-amended organic soil","authors":"Seanna L. Hewitt, R. Ghogare, William Troxel, Elvir Tenic, Daylen Isaac, A. Dhingra","doi":"10.3389/frans.2023.1205583","DOIUrl":"https://doi.org/10.3389/frans.2023.1205583","url":null,"abstract":"We characterized the effects of crop residue derived biochar on tomato growth, soil microbial diversity, and rhizosphere-level gene expression responses in an organic production system. Shoot fresh biomass and fruit yield were assessed at the end of the growing cycle. The corresponding transcriptomic response of the roots, the soil microbial community profiles, and the active transcripts within the communities were quantified using a metatranscriptomic approach at four different developmental stages of the plant. Biochar treatment did not impact shoot biomass or fruit production; however, metatranscriptome analysis revealed that the gene expression activity of the tomato rhizosphere changes over time in response to the biochar treatment, with a number of bacteria with known benefits to soil health and plant growth displaying increased gene expression (e.g., Rhizobiaceae, Pseudomonadaceae, Micromonosporaceae, Sphingomonadaceae). Streptomycetaceae were expressed at the highest levels in the rhizosphere. Biochar seemed to attenuate the expression of this bacteria by the end of the time course, possibly due to the rise in competition for resources driven by the increased activity of other beneficial microbes. Notably, pathogenic fungi in the soil displayed generally reduced expression in the biochar-amended rhizosphere in comparison with the control. In addition to the assessment of the rhizosphere microbiome, transcriptome analysis and gene ontology analysis of tomato roots revealed functional enrichment of genes associated with nitrogen metabolic processes, regulation of metabolic processes, and production of organic compounds in the biochar treated rhizosphere. Together, these results suggest that biochar amendment enhances gene expression of beneficial soil microbes, and also impacts gene expression in the plant roots, which may in turn lead to improvements in soil and plant health. The results of this study provide foundations and a methodology for using metatranscriptomic approaches to investigate the impacts of biochar or other soil amendments in different crops, varying soil types, and with greater experimental complexity. The findings of such investigations will inform the development of biochar-based soil amendment strategies to enhance soil fertility and crop health in a wide range of production systems.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47220296","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":"A method for validating a non-hazardous canine training aid","authors":"A. Simon, Lucia Lazarowski, Sarah Krichbaum, Melissa Singletary, C. Angle, Paul Waggoner, Kelly Van Arsdale, Jason Barrow","doi":"10.3389/frans.2023.1208709","DOIUrl":"https://doi.org/10.3389/frans.2023.1208709","url":null,"abstract":"Detection dogs are trained to locate a variety of substances to provide security and protection for the public and the environment, but access to substances for training is often limited. Various training aids have been created to deliver target odors as safer or more accessible alternatives to using the actual substance material, many of which are commercially available. However, the methods used to create and validate the effectiveness of these training aids are rarely reported or available to consumers, leading to uncertainty regarding their use. There has been a recent drive in the detection canine community to create standards by which to measure the manufacture and utility of canine training aids, but little progress has been made in determining how a reliable canine training aid should be developed and which analytical measurements should be utilized. While the interest in and need for an independently evaluated training aid is clear, developers typically do not release the necessary information, whether for proprietary or other reasons. Transparent analysis and procedures would allow for direct examination of training aids using objective measures, which in turn would allow canine teams to select the best tool to achieve their mission. To this end, the current manuscript provides a stepwise method for the development and validation of a novel canine training aid, using triacetone triperoxide as an example target. This method can be applied to the creation of training aids of many different target odors, such as explosives, narcotics, chemical warfare agents, or biological diseases and viruses.","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43107011","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":"Editorial: Emerging structural proteomics methodologies","authors":"Mowei Zhou, Nicholas B Borotto, Huilin Li, T. Pukala, Ian K. Webb","doi":"10.3389/frans.2023.1259466","DOIUrl":"https://doi.org/10.3389/frans.2023.1259466","url":null,"abstract":"","PeriodicalId":73063,"journal":{"name":"Frontiers in analytical science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48491919","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}