Analytical and Bioanalytical Chemistry最新文献

Comprehensive characterisation of organic pollutants in high-polluted sediments and gull eggs using a broad-scope gas chromatography-Orbitrap methodology. 使用宽范围气相色谱-轨道rap方法综合表征高污染沉积物和海鸥蛋中的有机污染物。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-09 DOI: 10.1007/s00216-026-06532-z

Bernat Oró-Nolla, Francisco Javier Santos, Albert Bertolero, Sílvia Lacorte

{"title":"Comprehensive characterisation of organic pollutants in high-polluted sediments and gull eggs using a broad-scope gas chromatography-Orbitrap methodology.","authors":"Bernat Oró-Nolla, Francisco Javier Santos, Albert Bertolero, Sílvia Lacorte","doi":"10.1007/s00216-026-06532-z","DOIUrl":"https://doi.org/10.1007/s00216-026-06532-z","url":null,"abstract":"Polluted sediments affected by historic discharges of hexachlorobenzene (HCB), polychlorinated biphenyls (PCBs), dichlorodiphenyltrichloroethanes (DDTs), and polycyclic aromatic hydrocarbons (PAHs) pose risks to wildlife due to their bioaccumulative and toxic properties. Here, we propose an analytical method based on gas chromatography coupled to Orbitrap high-resolution mass spectrometry (GC-Orbitrap-HRMS) to investigate the presence of multiple contaminants in sediments from the Flix chlor-alkali plant hotspot and to assess their impact on birds from the Ebro Delta Natural Park using eggs of Audouin's gull (Larus audouinii) as biomonitors. A combined target/suspect approach was optimised to (i) perform the quantitative analysis of 45 target persistent organic pollutants (POPs) and PAHs and evaluate quality parameters including recoveries, reproducibility, sensitivity, selectivity, and uncertainty measurement, and (ii) apply a suspect screening workflow using the high-resolution NIST library database to identify additional contaminants. Differences in compound patterns were observed between the matrices. In sediments, 4,4'-DDT was the predominant compound detected, reaching a maximum concentration of 49,386 ng g-1 dry weight (dw), while PCB congeners ranged from 0.06 to 1376 ng g-1 dw. In gull eggs, 4,4'-dichlorodiphenyldichloroethylene (4,4'-DDE) was detected from 1426 to 3473 ng g-1 dw, and PCBs levels ranged from 0.40 to 2190 ng g-1 dw. The suspect screening revealed 88 contaminants in the sediments (73 PCBs) and 43 compounds in the gull eggs (33 PCBs). Additional contaminants identified were plasticizers, industrial chemicals, and agrochemicals. This work demonstrates the importance of comprehensive contaminant characterisation in pollution hotspots to improve our understanding of potential impacts on wildlife inhabiting natural ecosystems.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147855520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Performance of ceramic passive samplers for the monitoring of PFAS in surface water and groundwaters. 用于地表水和地下水中PFAS监测的陶瓷被动采样器的性能。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-08 DOI: 10.1007/s00216-026-06533-y

Giacomo Moro, Sergio Santana-Viera, Sandra Pérez, Silvia Lacorte

{"title":"Performance of ceramic passive samplers for the monitoring of PFAS in surface water and groundwaters.","authors":"Giacomo Moro, Sergio Santana-Viera, Sandra Pérez, Silvia Lacorte","doi":"10.1007/s00216-026-06533-y","DOIUrl":"https://doi.org/10.1007/s00216-026-06533-y","url":null,"abstract":"Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants widely detected in aquatic systems, yet their accurate quantification remains challenging due to strong temporal variability and ultra-trace concentration levels. Ceramic passive samplers (CPSs) represent a novel and promising alternative to conventional sampling techniques, offering time-integrated measurements while minimizing the influence of short-term concentration fluctuations. In this study, CPS devices were used in combination with liquid-chromatography/tandem mass spectrometry to determine PFAS in groundwater and river water within the Besòs River catchment area (Barcelona, Spain). First, CPS were calibrated for seven target PFAS under controlled laboratory conditions. All compounds exhibited linear uptake behavior throughout a 20-day calibration period, allowing the determination of compound-specific sampling rates. Laboratory blank experiments were also performed to evaluate background contamination and ensure reliable quantitative interpretation of field data. The calibrated CPSs were subsequently deployed in both groundwater and river water for 14 days. Total PFAS concentrations ranged from 19.7 to 250 ng L-1, revealing widespread contamination across the study area. The concentrations obtained were consistent with those reported previously for the Besòs system and for other impacted European aquatic environments using conventional grab sampling methods. These results demonstrate the strong potential of CPS as an innovative and robust tool for quantitative PFAS monitoring in surface water and groundwater, providing reliable time-integrated concentration data and supporting their application in long-term environmental surveillance programs.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147831618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bromhexine screening using molecularly imprinted polymers for electrochemiluminescence detection and molecular recognition. 利用分子印迹聚合物筛选溴化辛，用于电化学发光检测和分子识别。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-08 DOI: 10.1007/s00216-026-06544-9

Fumiki Takahashi, Shota Ohno, Masachika Yoshida, Yuta Harayama, Kanya Kobayashi, Katsuya Nakamura, Takuma Kaneko, Tomoya Uruga, Yasuo Seto, Hirosuke Tatsumi, Jiye Jin

{"title":"Bromhexine screening using molecularly imprinted polymers for electrochemiluminescence detection and molecular recognition.","authors":"Fumiki Takahashi, Shota Ohno, Masachika Yoshida, Yuta Harayama, Kanya Kobayashi, Katsuya Nakamura, Takuma Kaneko, Tomoya Uruga, Yasuo Seto, Hirosuke Tatsumi, Jiye Jin","doi":"10.1007/s00216-026-06544-9","DOIUrl":"https://doi.org/10.1007/s00216-026-06544-9","url":null,"abstract":"Electrochemiluminescence (ECL) is a highly sensitive detection technique; however, its inherently low selectivity is a significant challenge in analytical and sensing applications. In this study, we developed a system for the specific determination of the pharmaceutical bromhexine (BH). In this system, ECL was combined with a molecularly imprinted polymer (MIP) capable of molecular recognition. A BH-template-based MIP-modified electrode, synthesized by electrolytic polymerization, was prepared. Interestingly, the MIP-modified electrode robustly immobilized the template molecule via peroxidation during electrolytic synthesis. The sensitivity was approximately three times that without further oxidation. X-ray absorption fine structure measurements were performed using synchrotron radiation to characterize interactions between the analyte and the polymer. From the results, a complex mechanism involving hydrogen bonding, π-π interactions, and halogen-π interactions was inferred between the analytical chemical species and the polymer. The fabricated MIP-modified electrode was applied to determine BH in commercially available pharmaceuticals, prescription drugs, and biological urine samples. The results were compared with those from liquid chromatography-mass spectrometry. This system shows potential for development into a selective sensor.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Combination of magnetic bead extraction and LC-MS/MS detection for the detection of saliva cortisol. 磁珠提取与LC-MS/MS联合检测唾液皮质醇。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-08 DOI: 10.1007/s00216-026-06527-w

Liping Zhu, Tingjun Chen, JiaYing Ni, Jingyi Lu, Wei Lu, Wenshuo Han, Qian Dou, Jian Zhou

{"title":"Combination of magnetic bead extraction and LC-MS/MS detection for the detection of saliva cortisol.","authors":"Liping Zhu, Tingjun Chen, JiaYing Ni, Jingyi Lu, Wei Lu, Wenshuo Han, Qian Dou, Jian Zhou","doi":"10.1007/s00216-026-06527-w","DOIUrl":"https://doi.org/10.1007/s00216-026-06527-w","url":null,"abstract":"Salivary cortisol is an important biomarker for the assessment of stress-related disorders and endocrine function. Due to the noninvasive and convenient nature of saliva sampling, it has considerable potential for clinical application. However, the low concentration of cortisol in saliva, typically at the nanograms-per-milliliter level, together with the complexity of the salivary matrix, poses substantial challenges to analytical sensitivity and selectivity. In this study, an analytical method for salivary cortisol determination was developed based on immunomagnetic bead enrichment and purification coupled with liquid chromatography-tandem mass spectrometry (LC-MS/MS). Cortisol monoclonal antibodies were conjugated to carboxyl-modified nanomagnetic beads, and the target analyte was extracted and purified through immunoaffinity adsorption followed by ethanol elution. The method exhibited good linearity over the ranges of 0.10-1.00 ng/mL and 1.00-20.00 ng/mL, with a limit of detection (LOD) of 0.04 ng/mL and a lower limit of quantification (LLOQ) of 0.10 ng/mL. The method also showed satisfactory accuracy, with spiked recoveries ranging from 80% to 110%. In addition, salivary cortisol concentrations showed a strong positive correlation with serum cortisol concentrations (Pearson correlation coefficient, r = 0.91636). These results indicate that the proposed method provides a sensitive, selective, and reliable approach for salivary cortisol analysis and shows promise for clinical application.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Integrated dual-MS platform lipidomics and transcriptomics approach to investigate the lipid-inflammatory crosstalk mechanism of Gushudan in preventing postmenopausal osteoporosis rats. 综合双质谱平台脂质组学和转录组学方法研究骨疏单预防绝经后骨质疏松大鼠脂质-炎症串扰机制。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-08 DOI: 10.1007/s00216-026-06549-4

Yajing Wang, Mengxin Ren, Zhen Du, Hailing Du, Zhexue Song, Feng Qin, Zhili Xiong

{"title":"Integrated dual-MS platform lipidomics and transcriptomics approach to investigate the lipid-inflammatory crosstalk mechanism of Gushudan in preventing postmenopausal osteoporosis rats.","authors":"Yajing Wang, Mengxin Ren, Zhen Du, Hailing Du, Zhexue Song, Feng Qin, Zhili Xiong","doi":"10.1007/s00216-026-06549-4","DOIUrl":"https://doi.org/10.1007/s00216-026-06549-4","url":null,"abstract":"Lipid metabolism imbalance and inflammation are important mechanisms driving osteoporosis. Gushudan (GSD) has the effect of tonifying the kidney and strengthening bones. However, the preventive mechanism of GSD against postmenopausal osteoporosis (PMOP) by modulating lipid metabolism remains to be further elucidated. A multi-omics strategy integrating lipidomics, transcriptomics, network pharmacology, and molecular docking was developed to investigate the potential mechanistic targets and pharmacodynamic material basis of GSD in preventing PMOP. Firstly, lipidomics analysis employing the dual-MS platform of UHPLC-Q-Orbitrap HRMS and UHPLC-MS/MS demonstrated that GSD improved the disorder of the lipid-inflammatory crosstalk mechanism involving glycerophospholipids and arachidonic acid in PMOP rats. Secondly, the combined analysis of lipidomics and network pharmacology predicted that Pla2g2a might be a potential mechanistic target linking lipid metabolism disorder to PMOP. Furthermore, high-throughput RNA sequencing transcriptomics was conducted to reveal that GSD significantly regulated 49 differentially expressed genes in PMOP rats, with the reversed genes (represented by Pla2g2a) markedly enriched in the arachidonic acid metabolism pathway. Finally, molecular docking was used to screen four active ingredients: przewaquinone A, naringenin, salvianolic acid D, and tricin, which were found to target Pla2g2a. In conclusion, this work achieved multi-dimensional cross-analysis by integrating multiple approaches, suggesting that GSD might ameliorate the lipid-inflammatory crosstalk disorder in PMOP rats by downregulating Pla2g2a expression, thereby restoring bone homeostasis. These findings provide new research clues and a potential target basis for the mechanistic investigation of PMOP.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147831280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Development and validation of HILIC-MS/MS method for the analysis of glutathione metabolism in cell cultures. 细胞培养中谷胱甘肽代谢的HILIC-MS/MS分析方法的建立与验证。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-07 DOI: 10.1007/s00216-026-06530-1

Miroslav Kubát, Erika Roušarová, Tomáš Roušar, Petr Česla

{"title":"Development and validation of HILIC-MS/MS method for the analysis of glutathione metabolism in cell cultures.","authors":"Miroslav Kubát, Erika Roušarová, Tomáš Roušar, Petr Česla","doi":"10.1007/s00216-026-06530-1","DOIUrl":"https://doi.org/10.1007/s00216-026-06530-1","url":null,"abstract":"Glutathione is a critical intracellular antioxidant that neutralizes reactive oxygen species and participates in detoxification. The ratio of its two forms, the reduced and disulfide, serves as an indicator of cellular oxidative stress associated with both acute and chronic disorders. Monitoring intracellular levels of glutathione and thiols involved in its metabolism is important for the proper characterization of cellular injury. However, current analytical methods often require tedious chemical derivatization, lack adequate retention and selectivity for highly polar analytes, or suffer from severe matrix effects when profiling the broader metabolic pathway. In this study, a robust hydrophilic interaction liquid chromatography-tandem mass spectrometry (HILIC-MS/MS) method was developed and optimized for the comprehensive analysis of glutathione metabolism in cell samples without chemical derivatization. The method focused on the label-free quantitation of 21 key metabolites, encompassing intact glutathione and other thiols, their oxidized forms, precursor amino acids, and related sulfur-containing compounds. Chromatographic performance was systematically investigated in HILIC mode using sulfobetaine zwitterionic stationary phase. The final method employed 0.05% difluoroacetic acid in the mobile phase and 5% 5-sulfosalicylic acid for sample preparation, ensuring efficient protein precipitation, stabilization of thiols, and compatibility with electrospray ionization. The method demonstrated high analytical performance, with intra- and inter-day precision (≤5%) and accuracy (≤15%) for all target analytes. Application to A549 lung cancer cells incubated with CdCl₂ and cisplatin for 24 and 48 h revealed significant glutathione depletion and multiple metabolic alterations, including elevated γ-glutamylcysteine levels.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A sensitive LC‑MS/MS method for the simultaneous quantification of hexosylceramides and hexosylsphingosines, their precursors and metabolites in cells, plasma, and tissue homogenates. 一种灵敏的LC - MS/MS方法，用于同时定量细胞、血浆和组织匀浆中的己糖神经酰胺和己糖鞘苷及其前体和代谢物。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-07 DOI: 10.1007/s00216-026-06485-3

Michele Iannone, Tine Loomans, Sara Gorremans, Elien Grajchen, Celine Deneubourg, Brian Hrupka, Luc Ver Donck, Alexis Bretteville, Diederik Moechars, Rob J Vreeken, Farid Jahouh

{"title":"A sensitive LC‑MS/MS method for the simultaneous quantification of hexosylceramides and hexosylsphingosines, their precursors and metabolites in cells, plasma, and tissue homogenates.","authors":"Michele Iannone, Tine Loomans, Sara Gorremans, Elien Grajchen, Celine Deneubourg, Brian Hrupka, Luc Ver Donck, Alexis Bretteville, Diederik Moechars, Rob J Vreeken, Farid Jahouh","doi":"10.1007/s00216-026-06485-3","DOIUrl":"https://doi.org/10.1007/s00216-026-06485-3","url":null,"abstract":"Hexosylceramides (HexCers) and hexosylsphingosines (HexSphs) are bioactive glycosphingolipids implicated in neurodegenerative diseases such as Parkinson's disease (PD), Gaucher disease, and Krabbe disease. Despite their biological relevance, no existing method enables the simultaneous quantification of both HexCers and HexSphs across multiple biological matrices. In this study, we report the development, validation, and application of a novel LC-MS/MS method capable of quantifying 11 lipid species, including glucosylceramides, galactosylceramides, glucosylsphingosine, galactosylsphingosine, ceramide, lactosylceramide, and sphingosine, in a single chromatographic run. The method integrates optimized liquid-liquid extraction and solid-phase extraction protocols, achieving high recovery and selectivity. Validation was performed according to internal and external (e.g., ICH and FDA guidelines) international guidelines, demonstrating excellent sensitivity, linearity (R2 > 0.99), precision (cv < 15%), and stability across cells, mouse plasma, and brain tissue homogenates. Proof-of-concept applications included wild-type (WT) SKMEL28 cells treated and non-treated with the glucocerebrosidase inhibitor CBE, as well as WT mouse plasma and brain regions (cortex, hippocampus, midbrain, cerebellum), establishing baseline levels for future pharmacokinetic studies. This highly comprehensive method offers a robust analytical platform for sphingolipid profiling in neurodegenerative disease research.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Online Raman spectroscopy-guided strategy for efficient production of DNA recombinase UvsX in Escherichia coli. 在大肠杆菌中高效生产DNA重组酶UvsX的在线拉曼光谱引导策略。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-06 DOI: 10.1007/s00216-026-06514-1

Shaodong Liu, Junxiong Yu, Dongmei Huang, Yasong Wu, Yunlong Yang, Wenpei Lu, Juanjuan Long, Lin Wang, Yinlan Ruan, Zejian Wang, Jiangchao Qian

{"title":"Online Raman spectroscopy-guided strategy for efficient production of DNA recombinase UvsX in Escherichia coli.","authors":"Shaodong Liu, Junxiong Yu, Dongmei Huang, Yasong Wu, Yunlong Yang, Wenpei Lu, Juanjuan Long, Lin Wang, Yinlan Ruan, Zejian Wang, Jiangchao Qian","doi":"10.1007/s00216-026-06514-1","DOIUrl":"https://doi.org/10.1007/s00216-026-06514-1","url":null,"abstract":"The rapid development of recombinase polymerase amplification (RPA) has driven a growing demand for UvsX, the key DNA recombinase for this technique. During bioreactor cultivation for UvsX production in Escherichia coli, biomass and substrate are critical factors affecting its efficient expression. However, the real-time monitoring techniques for these parameters remain immature, leading to delayed process control, hindering stable high-level production and precise process optimization. Using an online Raman spectrometer, this study developed synchronous quantitative prediction models for critical process parameters by partial least squares (PLS). Robust multivariate regression models showed strong correlations between predicted and measured values for biomass (R2 = 0.994), glucose (R2 = 0.979), UvsX (R2 = 0.989), and total product (R2 = 0.983). Based on these predictive models, the study implemented online monitoring and feedback control of critical fermentation parameters, successfully raising UvsX and total product titer to 8.23 g/L and 9.17 g/L, representing increases of 33.17% and 27.54% compared with conventional strategies. This study achieved a marked improvement in UvsX titer and production efficiency by applying Raman spectroscopy as a simple and rapid tool for process monitoring and optimization, providing dependable technical support for scaling up and quality control of complex recombinant proteins.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147831455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DDA/DIA mass spectrometry coupled with molecular networking and machine learning: high-coverage profiling of pyrrolizidine alkaloids. DDA/DIA质谱结合分子网络和机器学习：吡咯利西啶生物碱的高覆盖谱分析。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-05 DOI: 10.1007/s00216-026-06528-9

Qiaoli Lu, Huitai Luo, Jiaqi Lu, Chang Liu, Xi Zhou, Huihui Ti

{"title":"DDA/DIA mass spectrometry coupled with molecular networking and machine learning: high-coverage profiling of pyrrolizidine alkaloids.","authors":"Qiaoli Lu, Huitai Luo, Jiaqi Lu, Chang Liu, Xi Zhou, Huihui Ti","doi":"10.1007/s00216-026-06528-9","DOIUrl":"https://doi.org/10.1007/s00216-026-06528-9","url":null,"abstract":"Pyrrolizidine alkaloids (PAs) are naturally occurring toxic secondary metabolites found in plants. However, the identification of PAs often relies on commercially available standards, which are expensive and limited in availability. To overcome this limitation, we developed molecular networks (MNs) from both data-dependent acquisition (DDA) and data-independent acquisition (DIA) data, utilizing specialized platforms tailored for each data type. Three approaches were employed for compound annotation: comparison with reference standards, library-based screening, and the deduction of candidate compounds based on precursor and characteristic fragment ions. Through the analysis of ten distinct herb species, DDA and DIA data led to the detection of 152 and 78 PA-like compounds, respectively. Meanwhile, several previously unreported compounds were identified, including 63 compounds in DDA data and 28 compounds in DIA data. Furthermore, a retention time (RT) prediction model was constructed using machine learning (ML) to enhance the accuracy of compound annotation. The prediction model, trained on 27 PA standards, exhibited a maximum error of 0.76 min in the test set, with an overall error within 1.5 min. The results show that there are 52.0% and 62.8% compound errors within 1.5 min for DDA and DIA data in the experiment. These combined methods significantly expand the number of detected compounds and improve the accuracy of PA annotation.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An ICT + ESIPT synergistic NIR ratiometric probe for mitochondrial MAOs imaging in vivo and in vitro. ICT + ESIPT协同近红外比例探针用于线粒体MAOs在体内和体外成像。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2026-05-05 DOI: 10.1007/s00216-026-06537-8

Ting Cao, Mengjin Li, Hong Ma, Zhefeng Fan

{"title":"An ICT + ESIPT synergistic NIR ratiometric probe for mitochondrial MAOs imaging in vivo and in vitro.","authors":"Ting Cao, Mengjin Li, Hong Ma, Zhefeng Fan","doi":"10.1007/s00216-026-06537-8","DOIUrl":"https://doi.org/10.1007/s00216-026-06537-8","url":null,"abstract":"The liver is a vital metabolic and detoxification organ in the body, yet the diagnosis of drug-induced liver injury (DILI) remains challenging due to the limitations of traditional detection methods. Monoamine oxidases (MAOs), which are highly expressed on the mitochondrial membrane of hepatic tissues, are closely associated with DILI. In this study, a near-infrared ratiometric fluorescent probe Mito-1 was developed based on the intramolecular charge transfer (ICT) and excited-state intramolecular proton transfer (ESIPT) mechanisms. This probe could precisely target mitochondria, exhibiting high sensitivity (DL = 0.14 μg/mL), a wide linear detection range (10-150 μg/mL), excellent selectivity towards MAOs, and good biocompatibility. Cellular experiments confirmed its ability to distinguish MAO activity between normal and liver cancer cells. In an acetaminophen (APAP)-induced DILI zebrafish model, Mito-1 enabled in vivo dynamic visualization of MAO activity in hepatic tissues. Collectively, this work provides a novel visual tool for the early diagnosis of DILI and the mechanistic study of MAOs.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0