PeerJ analytical chemistry最新文献

{"title":"Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques","authors":"C. Hübler","doi":"10.7717/peerj-achem.23","DOIUrl":"https://doi.org/10.7717/peerj-achem.23","url":null,"abstract":"The application of Monte Carlo simulation and resampling techniques to analyse possible binding stoichiometries in NMR titration experiments is presented. Four simulated NMR titration experiments having complex species with 1:1, 2:1 and 1:2 stoichiometries were each analysed using a 1:1, 2:1/1:1, 1:1/1:2 and a 2:1/1:1/1:2 model as implemented in SupraFit. Each best-fit model was inspected using Monte Carlo simulation (MC), Cross Validation (CV) and a new protocol termed Reduction Analysis (RA). The results of the statistical post-processes were used to calculate characteristic descriptors that are the base of the judgment for both, the models and individual stability constants. The results indicate promising approaches to correctly identify 1:1, 2:1/1:1 and 1:1/1:2 models, however with some limitations in case of the 2:1/1:1/1:2 model. All simulations and post-processing protocols were performed with the newly presented SupraFit.","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48137240","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 simple, cost-effective colorimetric assay for aluminum ions via complexation with the flavonoid rutin","authors":"Anne M Arnold, Z. Kennedy, J. Hutchison","doi":"10.7717/peerj-achem.19","DOIUrl":"https://doi.org/10.7717/peerj-achem.19","url":null,"abstract":"Aluminum has been linked to deleterious health effects with high concentration, chronic exposure, creating a need for innovative detection techniques. Colorimetric assays are an ideal approach since they are simple, cost-effective, and field adaptable. Yet, commercially available colorimetric assays for aluminum are limited since it forms few colored chelation complexes. Flavonoids, a class of polyphenolic compounds, are one of the few examples that create colored aluminum complexes. Aluminum ions (Al3+) are the main constituent in colorimetric assays for flavonoid detection in food or plant samples. Our assay design was based on colorimetric flavonoid assays, where the assay reported herein was optimized. Specifically, the flavonoid rutin concentration and sample-to-rutin volume ratio (295:5 µL) were optimized to detect Al3+ at low µM concentrations in samples. The assay performed comparably, and in some instances better, than those requiring advanced instrumentation and previously reported colorimetric assays, with a linear range (1–8 µM), sensitivity (7.6 nM), limit of detection (79.8 nM), and limit of quantification (266 nM) for Al3+. The colorimetric assay was accurate (99 ≤ 108 ± 4 ≤ 6% Al3+ recovery), precise (low intra- and inter-assay coefficient of variation (CV) of 3.1 ≤ 5.9% and 4.4%, respectively), and selective for Al3+ ions compared to solutions containing a variety of other mono-, di-, and tri-cations at much higher concentrations (10- to 100-fold higher). Lastly, the colorimetric assay was applicable to complex analysis. It was used to generate a chelation curve depicting the Al3+ chelation capacity of sodium alginate, a biologically derived polymer used as a bioink for 3D bioprinting.","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45918995","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":"Identification and quantification of flavonoids in 207 cultivated lotus (Nelumbo nucifera) and their contribution to different colors","authors":"Jing Liu, Yuetong Yu, Gang-Qiang Dong, C. Hao, Yan Liu, Sha Chen","doi":"10.7717/peerj-achem.22","DOIUrl":"https://doi.org/10.7717/peerj-achem.22","url":null,"abstract":"Sacred lotus (Nelumbo nucifera) is a large economic crop, which is also cultivated as a horticultural crop. This study performed a systematic qualitative and quantitative determination of five anthocyanins and 18 non-anthocyanin flavonoids from the petals of 207 lotus cultivars. Among the compounds identified in this study, quercetin 3-O-pentose-glucuronide, quercetin 7-O-glucoside, laricitrin 3-O-hexose, and laricitrin 3-O-glucuronide were discovered for the first time in sacred lotus. The relationships between these pigments and petals colors were also evaluated. A decrease in the total content of anthocyanins and increase in the content of myricetin 3-O-glucuronide resulted in a lighter flower color. Furthermore, petals were yellow when the content of quercetin 3-O-neohesperidoside and myricetin 3-O-glucuronide were increased, whereas petals were red when the total anthocyanin content was high and the quercetin 3-O-sambubioside content was low. These investigations contribute to the understanding of mechanisms that underlie the development of flower color and provide a solid theoretical basis for the further study of sacred lotus.","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41783158","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":"Spatial metabolomics shows contrasting phosphonolipid distributions in tissues of marine bivalves","authors":"Patric Bourceau, D. Michellod, B. Geier, Manuel Liebeke","doi":"10.7717/peerj-achem.21","DOIUrl":"https://doi.org/10.7717/peerj-achem.21","url":null,"abstract":"Lipids are an integral part of cellular membranes that allow cells to alter stiffness, permeability, and curvature. Among the diversity of lipids, phosphonolipids uniquely contain a phosphonate bond between carbon and phosphorous. Despite this distinctive biochemical characteristic, few studies have explored the biological role of phosphonolipids, although a protective function has been inferred based on chemical and biological stability. We analyzed two species of marine mollusks, the blue mussel Mytilus edulis and pacific oyster Crassostrea gigas, and determined the diversity of phosphonolipids and their distribution in different organs. High-resolution spatial metabolomics revealed that the lipidome varies significantly between tissues within one organ. Despite their chemical similarity, we observed a high heterogeneity of phosphonolipid distributions that originated from minor structural differences. Some phosphonolipids are ubiquitously distributed, while others are present almost exclusively in the layer of ciliated epithelial cells. This distinct localization of certain phosphonolipids in tissues exposed to the environment could support the hypothesis of a protective function in mollusks. This study highlights that the tissue specific distribution of an individual metabolite can be a valuable tool for inferring its function and guiding functional analyses.","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43625587","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":"Identification of Dendrobiums in situ by Raman spectroscopy and micro-computed tomography imaging","authors":"Wei Zhang, Yuquan You, Jiangang Guo, Si-ming Wang, Chang-Qing Liu, Da-qing Zhao, Jiawen Wang, X. Bai","doi":"10.7717/peerj-achem.18","DOIUrl":"https://doi.org/10.7717/peerj-achem.18","url":null,"abstract":"\u0000 \u0000 Dendrobium candidum/officinale (Dendrobium candidum Wall.ex Lindl.; Dendrobium officinale Kimura et Migo) is an expensive medicinal plant used mainly as a tonic in China. Tie-pi-feng-dou is the common name of the processed medicinal Dendrobium candidum/officinale. The market prices of Dendrobium sources vary significantly and it is difficult to identify different types of Dendrobiums due to their similar appearances. The use of counterfeit Dendrobium candidum/officinale is ubiquitous and problematic. Therefore, it is important to be able to discriminate between the wide range of available Dendrobium.\u0000 \u0000 \u0000 \u0000 In an effort to better distinguish between the varieties of Dendrobium, Raman spectroscopy was used to detect specific Dendrobiums relative to their source. Transport channel imaging of the microstructural sites by micro-computed tomography (micro-CT) was used to identify the unique constitution and enrichment status of dendrobines, which was determined mainly by the geographical source of the Dendrobium. This implies that exclusive spectral traits may be unique to different regions. The presence or absence of these traits differ among the geographical origins.\u0000 \u0000 \u0000 \u0000 We can identify several spectral traits for various Dendrobiums. An intense peak at 1,525 cm−1 was only found in Dendrobium candidum/officinale (Zhe-jiang/Yun-nan/An-hui), while the characteristic Dendrobium candidum/officinale bands were near 742 cm−1, 1,326 cm−1 and 1,330 cm−1. A systematic method for distinguishing between four geographical locations of Dendrobium (Zhe-jiang/Yun-nan/An-hui/Gui-zhou) were established. This reveals that the origin of an unknown Dendrobium may be identified by Raman spectroscopy and micro-CT imaging. This method was shown to be efficacious, fast, and non-destructive.\u0000","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44550952","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":"Uncovering the natural variability of araucariacean exudates from ex situ and in situ tree populations in New Caledonia using FTIR spectroscopy","authors":"L. Seyfullah, E. Roberts, P. Jardine, J. Rikkinen, A. Schmidt","doi":"10.7717/peerj-achem.17","DOIUrl":"https://doi.org/10.7717/peerj-achem.17","url":null,"abstract":"\u0000 \u0000 Understanding the natural variability of plant resins is crucial for evaluating the chemical information stored in ambers that may support inferring palaeoenvironmental conditions. However, even among extant resin-producing plants, the variation of resinous exudates within and between tree genera and species is still poorly understood.\u0000 \u0000 \u0000 \u0000 We analysed plant exudates from across the Araucariaceae in New Caledonia using Fourier-transform infrared spectroscopy in attenuated total reflection mode (FTIR-ATR). Both, wild (in situ) and arboretum grown (ex situ) populations were used to uncover the effects of intergeneric, inter- and intraspecific variation of the araucariacean plants on the resin chemistry.\u0000 \u0000 \u0000 \u0000 We show that even resins from the same species in the same habitat do have natural (intraspecific) chemical variation. Some of the variation can result from the degree of resin polymerisation, but this is not the only source of variation. Wild sourced resins have greater natural intraspecific chemical variation than the arboretum sourced ones. Interspecific and intergeneric differences were not easy to distinguish in the resins sampled. This has strong implications for the evaluation of the chemical information from worldwide ambers: multiple samples should be analysed to give a more accurate picture of the natural chemical variation present and how this may or may not overlap with the chemistries of other resin types. Additionally we discovered that the Araucariacean species can produce up to three distinct types of exudate (gum, resin, and gum resin). This is the first time that gum resins have been identified and characterized with FTIR-ATR. We also provide a guide on how to distinguish the exudate types when using FTIR-ATR.\u0000","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47356657","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":"Metabolite profiling of Bruguiera cylindrica reveals presence of potential bioactive compounds","authors":"N. L. Dahibhate, Kundan Kumar","doi":"10.7717/peerj-achem.16","DOIUrl":"https://doi.org/10.7717/peerj-achem.16","url":null,"abstract":"Bruguiera cylindrica parts are commonly used in Chinese and Indian traditional medicine to treat diarrhea, fever, and many ailments. The present study aims non targeted analysis of key secondary metabolites of B. cylindrica by gas chromatography mass spectrometry (GC-MS) and ultra-high performance liquid chromatography hybrid quadrupole-Exactive-Orbitrap high resolution mass spectrometry (UHPLC-Q-Exactive Orbitrap HRMS). GC-MS and UHPLC-Q-Exactive Orbitrap HRMS were utilized for metabolic profiling of ethyl acetate extract of B. cylindrica leaves. Key metabolites in the extract were identified and predicted based on chemical similarity using online databases such as ChemSpider and mzCloud. Thirty-six compounds belonging to different classes of secondary metabolites viz. flavonoids, fatty acids, fatty acid amides, carboxylic acids, and alkaloids were identified in the extract. Pentacyclic triterpenes like betulin, ursolic acid and a tropine, an alkaloid with potential pharmacological and therapeutic activities such as anticancer properties, neuromuscular blockers and antioxidants, were also identified. This study combined GC-MS and UHPLC-Q-Exactive Orbitrap HRMS with available online database for effective and rapid identification of bioactive metabolites in the ethyl acetate extract of mangrove without individual standard application. This is the first report on the HRMS based secondary metabolic profiling of B. cylindrica, with comprehensive map of its biologically important metabolites.","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46277516","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":"Analysis of protein-heparin interactions using a portable SPR instrument","authors":"Dunhao Su, Yong Li, E. Yates, M. Skidmore, M. Lima, D. Fernig","doi":"10.7717/peerj-achem.15","DOIUrl":"https://doi.org/10.7717/peerj-achem.15","url":null,"abstract":"Optical biosensors such as those based on surface plasmon resonance (SPR) are a key analytical tool for understanding biomolecular interactions and function as well as the quantitative analysis of analytes in a wide variety of settings. The advent of portable SPR instruments enables analyses in the field. A critical step in method development is the passivation and functionalisation of the sensor surface. We describe the assembly of a surface of thiolated oleyl ethylene glycol/biotin oleyl ethylene glycol and its functionalisation with streptavidin and reducing end biotinylated heparin for a portable SPR instrument. Such surfaces can be batch prepared and stored. Two examples of the analysis of heparin-binding proteins are presented. The binding of fibroblast growth factor 2 and competition for the binding of a heparan sulfate sulfotransferase by a library of selectively modified heparins and suramin, which identify the selectivity of the enzyme for sulfated structures in the polysaccharide and demonstrate suramin as a competitor for the enzyme’s sugar acceptor site. Heparin functionalised surfaces should have a wide applicability, since this polysaccharide is a close structural analogue of the host cell surface polysaccharide, heparan sulfate, a receptor for many endogenous proteins and viruses.","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49572006","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 UV chromatographic method for quantification of copper and copper nanoparticles in different matrices and pharmaceutical products","authors":"M. Fadel, Dalia M. A. Elmasry, Farida H. Mohamed, A. Badawy, H. Elsamadony","doi":"10.7717/peerj-achem.14","DOIUrl":"https://doi.org/10.7717/peerj-achem.14","url":null,"abstract":"\u0000\u0000The applications of Cu and CuNPs based on the earth-abundant and inexpensive Cu metal have generated a great deal of interest in recent years, including medical applications. A novel, specific, precise, accurate and sensitive reverse-phase high-performance liquid chromatography (RP-HPLC) method with UV detection has been developed and validated to quantify copper (Cu) and copper nanoparticles (CuNPs) in different biological matrices and pharmaceutical products.\u0000\u0000\u0000\u0000The developed method has been validated for linearity, precision, sensitivity, specificity and accuracy. Cu concentration was detected in pharmaceutical products without an extraction process. Moreover, liver, serum and muscle tissues were used as biological matrices. High Cu recovery in biological samples was afforded by using citric acid as a green chelating agent, exact extraction time and pH adjustment. Cu pharmaceutical and biological samples were eluted by acetonitrile: ammonium acetate (50 mM) with 0.5 mg/ml EDTA (30:70 v:v) as an isocratic mobile phase. EDTA reacted with Cu ions forming a Cu-EDTA coloured complex, separated through the C18 column and detected by UV at 310 nm.\u0000\u0000\u0000\u0000The developed method was specific with a short retention time of 4.95 min. It achieved high recovery from 100.3% to 109.9% in pharmaceutical samples and 96.8–105.7% in biological samples. The precision RSD percentage was less than two. The method was sensitive by achieving low detection limits (DL) and quantification limits (QL).\u0000\u0000\u0000\u0000The validated method was efficient and economical for detecting Cu and CuNPs by readily available chemicals as EDTA and Citric acid with C18 column, which present the best results on RP-HPLC.\u0000","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46154262","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":"Lipid extraction from microalgae using pure caprolactam-based ionic liquids and with organic co-solvent","authors":"Rania A. Naiyl, F. Kengara, K. Kiriamiti, Y. A. Ragab","doi":"10.7717/peerj-achem.13","DOIUrl":"https://doi.org/10.7717/peerj-achem.13","url":null,"abstract":"\u0000\u0000The main process limitation of microalgae biofuel technology is lack of cost-effective and efficient lipid extraction methods. Thus, the aim of this study was to investigate the effectiveness and efficiency of six caprolactam-based ionic liquids (CPILs) namely, Caprolactamium chloride, Caprolactamium methyl sulphonate, Caprolactamium trifluoromethane sulfonate, Caprolactamium acetate, Caprolactamium hydrogen sulphate and Caprolactamium trifluoromethane-acetate—for extraction of lipids from wet and dry Spirulina platensis microalgae biomass. Of these, the first three are novel CPILs.\u0000\u0000\u0000\u0000The caprolactam-based ionic liquids (CPILs) were formed by a combination of caprolactam with different organic and inorganic Brønsted acids, and used for lipid extraction from wet and dry S. platensis microalgae biomass. Extraction of microalgae was performed in a reflux at 95 °C for 2 h using pure CPILs and mixtures of CPIL with methanol (as co-solvent) in a ratio of 1:1 (w/w). The microalgae biomass was mixed with the ILs/ methanol in a ratio of 1:19 (w/w) under magnetic stirring.\u0000\u0000\u0000\u0000The yield by control experiment from dry and wet biomass was found to be 9.5% and 4.1%, respectively. A lipid recovery of 10% from dry biomass was recorded with both caprolactamium acetate (CPAA) and caprolactamium trifluoroacetate (CPTFA), followed by caprolactamium chloride (CPHA, 9.3 ± 0.1%). When the CPILs were mixed with methanol, observable lipids’ yield enhancement of 14% and 8% (CPAA), 13% and 5% (CPTFA), and 11% and 6% (CPHA) were recorded from dry and wet biomass, respectively. The fatty acid composition showed that C16 and C18 were dominant, and this is comparable to results obtained from the traditional solvent (methanol-hexane) extraction method. The lower level of pigments in the lipids extracted with CPHA and CPTFA is one of the advantages of using CPILs because they lower the cost of biodiesel production by reducing the purification steps.\u0000\u0000\u0000\u0000In conclusion, the three CPILs, CPAA, CPHA and CPTFA can be considered as promising green solvents in terms of energy and cost saving in the lipid extraction and thus biodiesel production process.\u0000","PeriodicalId":93804,"journal":{"name":"PeerJ analytical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44596490","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}