Analytical and Bioanalytical Chemistry最新文献_第10页

Independent certification of a suite of qNMR internal standards: ensuring metrological traceability in a wide range of applications.

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-29 DOI: 10.1007/s00216-024-05671-5

Wagner Wollinger, Jane Luiza Nogueira Fernandes, Eliane Cristina Pires do Rego, Francisco Radler de Aquino Neto, Bruno Carius Garrido

{"title":"Independent certification of a suite of qNMR internal standards: ensuring metrological traceability in a wide range of applications.","authors":"Wagner Wollinger, Jane Luiza Nogueira Fernandes, Eliane Cristina Pires do Rego, Francisco Radler de Aquino Neto, Bruno Carius Garrido","doi":"10.1007/s00216-024-05671-5","DOIUrl":"https://doi.org/10.1007/s00216-024-05671-5","url":null,"abstract":"The Brazilian National Metrology Institute produced a suite of certified reference materials (CRMs) intended as internal standards (ISs) for quantitative nuclear magnetic resonance (qNMR). Being a ratio primary method, the use of qNMR in organic chemistry has already crossed the borders of research laboratories, despite the cost of instrumentation. The International Bureau of Weights and Measures (BIPM) proposed eight potential qNMR ISs. Four candidate materials were selected for their solubility in various solvents and distinct chemical shifts, making them suitable for qNMR analysis of diverse analytes. The certification process compared orthogonal primary methods such as mass balance, qNMR, freezing-point depression, and coulometry, to ensure independent value assignment. Different approaches were compared to assess batch homogeneity and stability. While directly comparing the main compound's chromatographic area proved to be a quick and fit-for-purpose approach, the determination of individual impurities provided lower uncertainties but required more laborious work. CRM batches of maleic acid, dimethyl sulfone, potassium hydrogen phthalate, and dimethyl terephthalate were delivered with over 999.8 mg g-1 purity and uncertainty in the range of 0.6 to 3 mg g-1 (k = 2). The literature shows certification procedures for qNMR ISs whose traceability chain is exclusively based on qNMR measurements. As opposed to that, the methodology presented here provides robust certified values assigned by methods independent of qNMR, in accordance with BIPM recommendations and less prone to qNMR biases. The CRMs developed in this work have already been used for SI-traceable purity evaluation of compounds such as drugs and pesticides, by laboratories in Brazil and abroad.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142749763","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

Cooperation of GlycoPOST and UniCarb-DR towards a comprehensive glycomics data repository workflow.

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-29 DOI: 10.1007/s00216-024-05673-3

Yushi Takahashi, Niclas G Karlsson, Shujiro Okuda, Kiyoko F Aoki-Kinoshita

{"title":"Cooperation of GlycoPOST and UniCarb-DR towards a comprehensive glycomics data repository workflow.","authors":"Yushi Takahashi, Niclas G Karlsson, Shujiro Okuda, Kiyoko F Aoki-Kinoshita","doi":"10.1007/s00216-024-05673-3","DOIUrl":"https://doi.org/10.1007/s00216-024-05673-3","url":null,"abstract":"In glycomics, two data repositories, GlycoPOST and UniCarb-DR, have been developed to accumulate experimental data generated by glycomics and glycoproteomics mass spectrometry experiments. In order to enhance the interrelation between these two data repositories, we have upgraded the framework for both of them; we have unified their respective data submission systems and constructed a mechanism that can automatically cross-reference corresponding entries. In addition to this integration, the metadata registration system was also extended so that liquid chromatography experiments can be reported according to standard reporting guidelines specified by MIRAGE (Minimum Information Required for A Glycomics Experiment). Furthermore, by augmenting the visualization software used in UniCarb-DR, we have been able to introduce new functionality into GlycoPOST to enable the visualization of unpublished experimental identification result files during an embargo period defined by the data provider. As a result, this work introduces a new framework by which glycomics researchers can take advantage of GlycoPOST and UniCarb-DR in an integrated manner.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142749761","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

Evaluating the capacity of magnetic ionic liquids for separation and concentration of non-enveloped viral particles and free viral genomic RNA. 评估磁性离子液体分离和浓缩无包膜病毒颗粒和游离病毒基因组 RNA 的能力。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-28 DOI: 10.1007/s00216-024-05662-6

Sloane Stoufer, Minji Kim, Shashini De Silva, Jared L Anderson, Byron F Brehm-Stecher, Matthew D Moore

{"title":"Evaluating the capacity of magnetic ionic liquids for separation and concentration of non-enveloped viral particles and free viral genomic RNA.","authors":"Sloane Stoufer, Minji Kim, Shashini De Silva, Jared L Anderson, Byron F Brehm-Stecher, Matthew D Moore","doi":"10.1007/s00216-024-05662-6","DOIUrl":"https://doi.org/10.1007/s00216-024-05662-6","url":null,"abstract":"Magnetic ionic liquids (MILs) have proven effective as capture reagents for foodborne bacterial pathogens; however, there are currently no published studies regarding their use with foodborne, non-enveloped viruses. In this study, a protocol was evaluated for capture and recovery of bacteriophage MS2, a human norovirus surrogate, and purified viral genomic single stranded RNA (ssRNA) from an aqueous suspension using MILs. Transition metal-based MILs showed similar capture and recovery efficiency for both targets. A rare earth metal-based MIL showed much greater capture efficiency than the transition metal-based MILs, but displayed similar recovery. All tested MILs showed slightly higher capture and recovery efficiency for free RNA in comparison to intact virus, though overall trends were similar, and most MILs could recover both targets at as little as 102 PFU/mL intact MS2 or copies/mL purified RNA. A plaque assay confirmed that contact with MILs did not significantly reduce viral infectivity. Adjusting MIL volume gave no significant changes in capture or recovery, likely due to interplay between volume for the hydrophobic MIL and dispersion. Reducing the elution volume gave a slight increase in recovery, indicating MILs could be used for target enrichment after further optimization. MILs could also capture MS2 from romaine lettuce rinsate at comparable or even higher levels than from pure suspension, though loss in recovery was observed when the rinsate was prepared in an alkaline elution buffer. Overall, these results demonstrate the potential utility of MILs as concentration reagents for foodborne viruses, particularly for in-field applications.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142738101","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

Continuous chromatography system with 6-zone and 18-column dynamic tandem connection technique for the enrichment of total flavonoids from Epimedium koreanum Nakai. 采用 6 区 18 柱动态串联技术的连续色谱系统用于富集 Epimedium koreanum Nakai 中的总黄酮类化合物。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-28 DOI: 10.1007/s00216-024-05669-z

Yi Cui, Jie Huai, Yiting Cai, Shuai Li, Weiye Zhang, Taoyulin Zhou, Yujie Song, Han Zhang, Shengfu Li, Linwu Zhuang, Junjie Zhang

{"title":"Continuous chromatography system with 6-zone and 18-column dynamic tandem connection technique for the enrichment of total flavonoids from Epimedium koreanum Nakai.","authors":"Yi Cui, Jie Huai, Yiting Cai, Shuai Li, Weiye Zhang, Taoyulin Zhou, Yujie Song, Han Zhang, Shengfu Li, Linwu Zhuang, Junjie Zhang","doi":"10.1007/s00216-024-05669-z","DOIUrl":"https://doi.org/10.1007/s00216-024-05669-z","url":null,"abstract":"Natural flavonoids have been shown to have many pharmacological activities. Efficient and continuous enrichment of total flavonoids with high content and low mobile phase usage from complex natural products is greatly needed at the moment. In this study, a new continuous chromatography system (CCS) with 6 zones and the 18-column dynamic tandem connection technique was developed and used to enrich total flavonoids from Epimedium koreanum Nakai (EKN). The 18 columns were divided into 6 zones, and the principle of a dynamic series of three columns was adopted for each zone to achieve continuous automatic separation and enrichment of total flavonoids under the control of a logic control valve. The CCS separation conditions were established based on single-column chromatography and a theoretical calculation model of the CCS. By means of the self-designed device and method, 485.11±3.16 g of total flavonoids were isolated from 16.2 kg of EKN. It is worth noting that the total content of 18 types of flavonoids in the samples enriched by the CCS was increased from 2.84±0.07% to 88.29±0.22%, the total recovery rate was 92.20±0.38%, and the RSD of each flavonoid was less than 5.0%. Furthermore, compared with single-column chromatography filled with the same volume of chromatography filler, the entire process saved about 2/3 of the mobile phase usage. In summary, the developed device and method could efficiently and continuously enrich total flavonoids from EKN with high-content and low mobile phase usage and would have a wide application prospect in the separation and enrichment of natural products.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142738098","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

Selective determination of metal chlorocomplexes in saline waters by magnetic ionic liquid-based dispersive liquid-liquid microextraction. 利用基于磁性离子液体的分散液-液微萃取技术选择性地测定盐水中的金属氯络合物。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-28 DOI: 10.1007/s00216-024-05655-5

Belén Herce-Sesa, José A López-López, Carlos Moreno

{"title":"Selective determination of metal chlorocomplexes in saline waters by magnetic ionic liquid-based dispersive liquid-liquid microextraction.","authors":"Belén Herce-Sesa, José A López-López, Carlos Moreno","doi":"10.1007/s00216-024-05655-5","DOIUrl":"https://doi.org/10.1007/s00216-024-05655-5","url":null,"abstract":"In this work, we explore a new dispersive liquid-liquid microextraction (DLLME) method to selectively separate chemical species of Cd and Zn in saline waters. It is based on the use of the magnetic ionic liquid (MIL) methyltrioctylammonium tetrachloroferrate ([N1,8,8,8+][FeCl4-]), which allows an efficient and environmentally friendly extraction of the target species. In addition, the paramagnetic component in the MIL simplifies the separation step required in DLLME, allowing for fast separation and recovery of the extracted species with a magnet, without a centrifugation step. The optimum conditions for the separation by MIL-DLLME were 3.3 mg mL-1 MIL, sample pH = 8, and an extraction time of 30 min. Under these conditions, metal chlorocomplexes (99.7% and 81.0% of total metal concentration for Cd and Zn, respectively) were quantitatively separated, remaining the free cations in the aqueous samples. In a second step, the extracted metal species were back-extracted with 1 mol L-1 HNO3 and a re-extraction time of 15 min. For cadmium, this acidic solution separated the neutral complex CdCl2 (60.5%), while CdCl+ (21.5%) and CdCl3- (18.1%) remained in the organic phase. For Zn, the anionic complex ZnCl3- (17.3%) was retained by the organic reagent, while ZnCl2 (45.7%) and ZnCl+ (37.0%) were re-extracted by the nitric acid solution. The separation of the chemical species of metals along the three liquid phases used allowed their quantification in several samples of real seawater and a certified reference material.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142738104","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

Analysis of fatty acid composition, structure, and proportion in polyol esters applied in aviation turbine engines. 分析航空涡轮发动机所用多元醇酯中的脂肪酸组成、结构和比例。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-27 DOI: 10.1007/s00216-024-05648-4

Fengyuan Zhang, Guiying Kang, Binbin Wei, Jia Liu, Junming Wang, Yuanchun Li, Hailu Liu

{"title":"Analysis of fatty acid composition, structure, and proportion in polyol esters applied in aviation turbine engines.","authors":"Fengyuan Zhang, Guiying Kang, Binbin Wei, Jia Liu, Junming Wang, Yuanchun Li, Hailu Liu","doi":"10.1007/s00216-024-05648-4","DOIUrl":"https://doi.org/10.1007/s00216-024-05648-4","url":null,"abstract":"Synthetic esters are widely applied in aviation turbine engines due to its excellent lubrication performance. Mixed acids with varying chain lengths and degrees of isomerization are often used in the esterification process to ensure the comprehensive lubricity of synthetic esters. In industrial production, the feeding ratio of mixed acids is usually adjusted by viscosity properties of synthetic esters, so the exact proportion of each acid in the final product is unknown. A method has been developed here to rapidly extract fatty acids used in commercially available synthetic ester lubricants through transesterification reactions, with methanol as the ester exchange reagent. Accurate qualitative and quantitative analysis of it is performed using GC-MS. Compared with the saponification extraction technique, this method is fast, simple, and easy to operate. The formation of this analytical approach can not only simplify the identification of fatty acids in industrial synthetic esters, but also help to determine the accurate ratio of mixed acids in laboratory esterification products, thereby providing technical support for the upgrading and replacement of products.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142724560","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

Engineering stimuli-responsive CRISPR-Cas systems for versatile biosensing. 为多功能生物传感设计刺激响应型 CRISPR-Cas 系统。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-27 DOI: 10.1007/s00216-024-05678-y

Linxin Cao, Wenhui Chen, Wenyuan Kang, Chunyang Lei, Zhou Nie

引用次数: 0

Chemometrically driven multiplexed metal ion detection using a triple emitting quantum dots-based nanoprobe. 使用基于三发射量子点的纳米探针进行化学计量驱动的多重金属离子检测。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-26 DOI: 10.1007/s00216-024-05661-7

Rafael C Castro, Ricardo N M J Páscoa, M Lúcia M F S Saraiva, João L M Santos, David S M Ribeiro

{"title":"Chemometrically driven multiplexed metal ion detection using a triple emitting quantum dots-based nanoprobe.","authors":"Rafael C Castro, Ricardo N M J Páscoa, M Lúcia M F S Saraiva, João L M Santos, David S M Ribeiro","doi":"10.1007/s00216-024-05661-7","DOIUrl":"https://doi.org/10.1007/s00216-024-05661-7","url":null,"abstract":"Metal ion pollution poses a global concern due to its significant risks to both human health and environmental well-being. The toxicity of these ions can increase when they coexist, interacting with each other and with other harmful substances, even at low concentrations. Therefore, an accurate, rapid, and cost-effective methodology is urgently needed for the simultaneous quantification of multiple metal ions. This study presents a new approach for the multiplexed detection of various metal ions (Ag+, Cu2+, Hg2+, Al3+, Pb2+, Fe3+, Fe2+, Zn2+, Ni2+, Cd2+, and Ca2+) using a triple-emission nanoprobe comprising carbon dots and distinctly capped CdTe quantum dots, specifically green-emitting glutathione -quantum dots and red-emitting 3-mercaptopropionic acid-quantum dots. The method achieved high accuracy by analysing first- and second-order photoluminescence data with distinct advanced chemometric tools. R2P values for partial least squares and unfolded partial least square models exceeding 0.9 for several metal ions at low concentrations (mmol L-1) were obtained. Additionally, PL second-order data yielded significantly better results than PL first-order data, attributed to the distinct behaviour of the metal ions over time. Interestingly, it was also noted for the first time the significant contribution of the molar ratio between the metal ions on the models' accuracy. This novel method provides a highly accurate and efficient way to detect multiple metal ions simultaneously, paving the way for improved environmental monitoring and pollution assessment. The utilization of the proposed method contributes to a better understanding of the complex interactions in mixed metal ion systems, allowing for earlier detection and mitigation of metal ion contamination threats.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142724494","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 of a straightforward direct injection UHPLC-MS/MS method for quantification of plastic additive chemicals in roadside retention ponds. 开发一种直接进样的超高效液相色谱-质谱/质谱法，用于定量检测路边蓄水池中的塑料添加剂化学品。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-25 DOI: 10.1007/s00216-024-05657-3

Katie McKenzie, Angela Pllu, Iain Campbell, Linda A Lawton, Bruce Petrie

{"title":"Development of a straightforward direct injection UHPLC-MS/MS method for quantification of plastic additive chemicals in roadside retention ponds.","authors":"Katie McKenzie, Angela Pllu, Iain Campbell, Linda A Lawton, Bruce Petrie","doi":"10.1007/s00216-024-05657-3","DOIUrl":"https://doi.org/10.1007/s00216-024-05657-3","url":null,"abstract":"There is growing interest in road pollution that enters surface waters. Additive chemicals used in the manufacture of plastics, including tyre rubber, are mobile pollutants that pose a threat to aquatic life. Therefore, an ultra-high performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS) method was developed to measure 25 plastic additive chemicals in road runoff and water of retention ponds used to manage road runoff. A straightforward direct injection methodology was adopted to minimise sample handling and risk of contamination. Using this approach, the method quantitation limits (MQLs) ranged from 4.3 × 10-3 to 13 µg/L. These were adequate to determine most chemicals at or below their freshwater predicted no-effect concentration (PNEC). Method trueness ranged from 18 to 148% with most chemicals being within 80-120%. The method was applied to water from four retention ponds in series to measure additive chemicals entering the ponds (i.e., in road runoff) and passing through each pond. Greatest concentrations were observed in road runoff during heavy rainfall following dry weather. Here, 1,3-diphenylguanidine (DPG) exceeded its current PNEC of 1.05 µg/L. Notably, N-(1,3-dimethylbutyl)-N'-phenyl-p-phenylenediamine-quinone (6PPD-quinone) was determined at 0.13 µg/L which is greater than its lowest acute toxicity threshold (0.095 µg/L). Similarity in additive chemical concentrations throughout the retention ponds during steady flow suggests little or no removal occurs. However, further studies are needed to assess the fate and removal of plastic additive chemicals in retention ponds and the risk posed to aquatic environments. Such research can be facilitated by this newly developed UHPLC-MS/MS method.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142708853","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

Effect-directed analysis of genotoxicants in food packaging based on HPTLC fractionation, bioassays, and toxicity prediction with machine learning. 基于 HPTLC 分馏、生物测定和机器学习毒性预测的食品包装中基因毒性物质的效应导向分析。

IF 3.8 2区化学

Analytical and Bioanalytical Chemistry Pub Date : 2024-11-23 DOI: 10.1007/s00216-024-05632-y

Alan J Bergmann, Katarzyna Arturi, Andreas Schönborn, Juliane Hollender, Etiënne L M Vermeirssen

{"title":"Effect-directed analysis of genotoxicants in food packaging based on HPTLC fractionation, bioassays, and toxicity prediction with machine learning.","authors":"Alan J Bergmann, Katarzyna Arturi, Andreas Schönborn, Juliane Hollender, Etiënne L M Vermeirssen","doi":"10.1007/s00216-024-05632-y","DOIUrl":"https://doi.org/10.1007/s00216-024-05632-y","url":null,"abstract":"Many chemicals in food packaging can leach as complex mixtures to food, potentially including substances hazardous to consumer health. Detecting and identifying all of the leachable chemicals are impractical with current analytical instrumentation and data processing methods. Therefore, our work aims to expand the analytical toolset for prioritizing and identifying chemical hazards in food packaging. We used a high-performance thin-layer chromatography (HPTLC)-based bioassay to detect genotoxic fractions in paperboard packaging. These fractions were then processed with non-targeted liquid chromatography high-resolution mass spectrometry (LC-HRMS/MS) and machine learning-based toxicity prediction (MLinvitroTox). The HPTLC bioassay detected four genotoxic zones in extracts of the paperboard. One-dimensional HPTLC separation and targeted fraction collection reduced the number of chemical features extracted from paperboard and detected with LC-HRMS by at least 98% (from 1695-2693 to 14-50). The entire process was successful for spiked genotoxic chemicals, which were correctly prioritized in the fractionation and non-target analysis workflow. The native chemical with the strongest genotoxicity signal was identified with a suspect list as 5-chloro-2-methyl-4-isothiazolin-3-one and confirmed with LC-HRMS/MS and HPTLC bioassay. Toward identification of the remaining unknown genotoxicants, two-dimensional HPTLC further reduced the number of chemical features. Genotoxicity predictions with MLinvitroTox based on molecular fingerprints of the unknown signals derived from their MS2 fragmentation spectra helped prioritize two chemical features and suggested candidate structures. This work demonstrates strategies for using HPTLC, HRMS, and toxicity prediction to help identify toxicants in food packaging.","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142692457","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