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1.
Acad Radiol ; 2024 Apr 13.
Artigo em Inglês | MEDLINE | ID: mdl-38614826

RESUMO

RATIONALE AND OBJECTIVES: To systematically evaluate the application value of radiomics and deep learning (DL) in the differential diagnosis of benign and malignant soft tissue tumors (STTs). MATERIALS AND METHODS: A systematic review was conducted on studies published up to December 11, 2023, that utilized radiomics and DL methods for the diagnosis of STTs. The methodological quality and risk of bias were evaluated using the Radiomics Quality Score (RQS) 2.0 system and Quality Assessment of Diagnostic Accuracy Studies-2 (QUADAS-2) tool, respectively. A bivariate random-effects model was used to calculate the summarized sensitivity and specificity. To identify factors contributing to heterogeneity, meta-regression and subgroup analyses were performed to assess the following covariates: diagnostic modality, region/volume of interest, imaging examination, study design, and pathology type. The asymmetry of Deeks' funnel plot was used to assess publication bias. RESULTS: A total of 21 studies involving 3866 patients were included, with 13 studies using independent test/validation sets included in the quantitative statistical analysis. The average RQS was 21.31, with substantial or near-perfect inter-rater agreement. The combined sensitivity and specificity were 0.84 (95% CI: 0.76-0.89) and 0.88 (95% CI: 0.69-0.96), respectively. Meta-regression and subgroup analyses showed that study design and the region/volume of interest were significant factors affecting study heterogeneity (P < 0.05). No publication bias was observed. CONCLUSION: Radiomics and DL can accurately distinguish between benign and malignant STTs. Future research should concentrate on enhancing the rigor of study designs, conducting multicenter prospective validations, amplifying the interpretability of DL models, and integrating multimodal data to elevate the diagnostic accuracy and clinical utility of soft tissue tumor assessments.

2.
Medicine (Baltimore) ; 103(17): e37866, 2024 Apr 26.
Artigo em Inglês | MEDLINE | ID: mdl-38669430

RESUMO

To investigate the value of preoperative ultrasound combined with 99mTc-MIBI imaging for the diagnosis of ectopic intrathyroid parathyroid gland (ETPG) in patients with secondary hyperparathyroidism (SHPT). One hundred and eleven patients with SHPT who underwent total parathyroidectomy plus forearm transplantation from January 2015 to January 2022 in the Third Hospital of Hebei Medical University were selected. All patients underwent routine preoperative ultrasonography and 99mTc-MIBI imaging, and with pathological diagnosis as the gold standard, the clinical data of ETPG patients were selected, including clinical manifestations, laboratory tests, preoperative ultrasonography and 99mTc-MIBI imaging for localization and diagnosis, intraoperative exploration and postoperative pathology, and postoperative follow-up. To analyze the ultrasound manifestations of preoperative parathyroid hyperplasia and the results of 99mTc-MIBI imaging in patients with ETPG. Among 111 patients with SHPT, there were 5 patients with ETPG, 1 male and 4 females with a mean age of (45.00 ±â€…5.05) years, and 6 ectopic parathyroid glands were located in the thyroid gland. The incidence of ETPG was 4.5% (5/111), 4 were detected by ultrasound, 2 were not detected with a diagnostic accuracy of 66.7% (4/6), 3 were positive for 99mTc-MIBI imaging, 3 were negative with a diagnostic accuracy of 50.0% (3/6). Among them, one was not detected by ultrasound, but was positive for 99mTc-MIBI imaging, 2 with negative 99mTc-MIBI imaging, but all were detected by ultrasound, and one with negative 99mTc-MIBI imaging was detected by ultrasound but misdiagnosed as a thyroid nodule. A total of 5 ETPGs were detected by ultrasound combined with 99mTc-MIBI imaging, with a diagnostic accuracy of 83.3% (5/6). Patients' postoperative serum calcium and serum parathyroid hormone (PTH) levels were normalized or significantly decreased from preoperative levels. Ultrasound combined with 99mTc-MIBI imaging can achieve higher accuracy than either examination alone in the preoperative localization and diagnosis of ETPG in SHPT patients.


Assuntos
Coristoma , Hiperparatireoidismo Secundário , Glândulas Paratireoides , Tecnécio Tc 99m Sestamibi , Glândula Tireoide , Ultrassonografia , Humanos , Masculino , Feminino , Hiperparatireoidismo Secundário/diagnóstico por imagem , Hiperparatireoidismo Secundário/cirurgia , Pessoa de Meia-Idade , Glândulas Paratireoides/diagnóstico por imagem , Glândulas Paratireoides/cirurgia , Ultrassonografia/métodos , Adulto , Coristoma/diagnóstico por imagem , Coristoma/complicações , Glândula Tireoide/diagnóstico por imagem , Glândula Tireoide/cirurgia , Compostos Radiofarmacêuticos , Cintilografia/métodos , Paratireoidectomia/métodos
3.
Eur Radiol ; 34(3): 1545-1555, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-37658892

RESUMO

OBJECTIVE: To systematically evaluate the diagnostic performance of ultrasound elastography (USE) in distinguishing primary Sjögren's syndrome (pSS) from healthy/disease controls. METHODS: We searched the PubMed, Embase, Web of Science, and Cochrane Library databases for published literature on USE for diagnosing pSS. Bivariate random effects models were used to calculate the pooled sensitivity and specificity of USE. To determine the factors influencing heterogeneity, meta-regression and subgroup analyses were performed to assess country, diagnostic criteria, imaging mechanisms, shear wave elastography techniques, measurement location, control group category, and patient age. Publication bias was assessed using the asymmetry of the Deeks funnel plot. RESULTS: Fifteen articles covering 816 patients and 735 control participants were included. USE showed a pooled sensitivity of 0.80 (95% CI: 0.71-0.87) and specificity of 0.87 (95% CI: 0.78-0.92). Meta-regression and subgroup analyses revealed that shear wave elastography techniques, measurement location, and patient age were significant factors that affected study heterogeneity (p < 0.05). Elastography performs better in diagnosing patients aged ≤ 51 years compared to patients aged > 51 years. There was no significant publication bias. CONCLUSION: USE demonstrates high accuracy in differentiating between pSS and healthy/disease control groups. CLINICAL RELEVANCE STATEMENT: Ultrasound elastography, as a non-invasive and cost-effective technique, can be used to distinguish primary Sjögren's syndrome from disease/healthy control groups by measuring the stiffness of salivary glands. KEY POINTS: • Ultrasound elastography is an acceptable technique for the diagnosis of primary Sjögren's syndrome. • The pooled sensitivity and specificity of ultrasound elastography for diagnosing primary Sjögren's syndrome were 0.80 and 0.87, respectively. • In patients aged ≤ 51 years with primary Sjögren's syndrome, ultrasound elastography showed good diagnostic performance.


Assuntos
Técnicas de Imagem por Elasticidade , Síndrome de Sjogren , Humanos , Síndrome de Sjogren/diagnóstico por imagem , Técnicas de Imagem por Elasticidade/métodos , Glândulas Salivares/diagnóstico por imagem , Sensibilidade e Especificidade , Viés de Publicação
4.
Medicine (Baltimore) ; 102(50): e36514, 2023 Dec 15.
Artigo em Inglês | MEDLINE | ID: mdl-38115353

RESUMO

To retrospectively analyze the diagnosis and treatment of secondary hyperparathyroidism (SHPT) combined with thyroid disease, and to investigate the correlation between SHPT and papillary thyroid carcinoma (PTC), SHPT and thyroid disease, and the importance of preoperative localization diagnosis in patients with SHPT. Clinical data of 101 patients who underwent surgical treatment for SHPT at the Third Hospital of Hebei Medical University were collected from August 2014 to May 2023, and patients were divided into SHPT without PTC group (n = 94) and SHPT with PTC group (n = 7) according to their postoperative pathology. Patients were divided into SHPT without thyroid disease group (n = 32) and SHPT with thyroid disease group (n = 69) according to their preoperative ultrasound diagnosis and postoperative pathology. The differences between the 2 groups were compared to explore the association between SHPT and PTC and between SHPT and thyroid disease. Of the 101 patients with SHPT, 65 were male and 36 were female with a mean age of (44.26 ±â€…11.16) years. There were 69 patients (68.32%) with concomitant thyroid disease and 32 patients (31.68%) without concomitant thyroid disease, including 7 patients (6.93%) with PTC. The results of univariate analysis showed that the differences in age and preoperative PTH levels between the SHPT without PTC group and the SHPT with PTC group were statistically significant (P < 0. 05),There were no significant differences in age, gender, preoperative PTH, preoperative alkaline phosphatase, preoperative serum calcium, preoperative serum phosphorus, preoperative serum creatinine, duration of dialysis disease, and whether they were accompanied by hypertension or not between the SHPT without thyroid disease group and the SHPT with thyroid disease group (P > 0. 05), logistic regression analysis showed that there was a correlation between the age of patients with SHPT and the level of preoperative PTH with PTC. In patients with SHPT, concomitant thyroid disease is more common, so patients with SHPT should be screened for thyroid disease at the same time as routine preoperative ultrasonography combined with nuclear scan for localized diagnosis, and surgical resection is preferred if concomitant PTC is present.


Assuntos
Hiperparatireoidismo Secundário , Neoplasias da Glândula Tireoide , Humanos , Masculino , Feminino , Adulto , Pessoa de Meia-Idade , Estudos Retrospectivos , Diálise Renal , Hiperparatireoidismo Secundário/etiologia , Hiperparatireoidismo Secundário/cirurgia , Câncer Papilífero da Tireoide/complicações , Neoplasias da Glândula Tireoide/complicações , Hormônio Paratireóideo
5.
J Stomatol Oral Maxillofac Surg ; 124(5): 101486, 2023 10.
Artigo em Inglês | MEDLINE | ID: mdl-37105493

RESUMO

PURPOSE: This study aimed to assess the quality of life (QOL), before and after surgery, of patients who underwent open reduction and internal fixation for orbital fractures. STUDY DESIGN: A prospective study. PARTICIPANTS AND SETTING: The self-report outcome measures of 50 patients treated at the Department of Oral and Maxillofacial Surgery of the Second Affiliated Hospital of Jiamusi University from January 2016 to June 2019 were prospectively collected. MAIN MEASURES: The quality of life was assessed using four patient-reported outcome measures (PROMs): the 15D questionnaire, Oral Health Impact Profile-14 (OHIP-14), Hospital Anxiety and Depression Scale (HADS), and 36-item Short Form Survey (SF-36). Both descriptive and comparative data analyses were calculated. RESULTS: Zygomaticomaxillary complex fractures were the most encountered (40.3%). The total OHIP-14 scores before and after treatment were 1.72 and 1.68, respectively. Vision, breathing, sleeping, eating, usual activities, discomfort and symptoms, and vitality showed minimal changes in the 15D questionnaire. The HADS scores were ranged from 0 to 7, indicating no anxiety or depression. The comparison of SF-36 scores after 3 months and after ≥6 months of treatment revealed no significant difference. CONCLUSIONS: Patients' QOL was minimally impacted by orbital fractures and their treatments. The severity of the negative impact can be minimized if appropriate management strategies are taken.


Assuntos
Fraturas Orbitárias , Humanos , Fraturas Orbitárias/diagnóstico , Fraturas Orbitárias/epidemiologia , Fraturas Orbitárias/cirurgia , Qualidade de Vida , Estudos Prospectivos , Fixação Interna de Fraturas , Medidas de Resultados Relatados pelo Paciente
6.
Front Nutr ; 10: 1126562, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-36908901

RESUMO

The bioreactor based on solid-state fermentation technology has been developed for vinegar production, standardization of fermentation process and stabilization of vinegar quality. The microbial community diversity, and volatile compounds of six cultivars of vinegar samples fermented in a self-designed solid-state fermentation bioreactors were investigated using Illumina MiSeq platform and gas chromatography mass spectrometry (GC-MS) technology. The correlations between the richness and diversity of microbiota and volatile profiles, organic acids, as well as physicochemical indicators were explored by R software with the coplot package. The findings indicated that Acetobacter, norank-c-Cyanobacteria, and Weissella played key roles during fermentation process. Norank-f-Actinopolyporaceae, norank-c-Cyanobacteria, Pediococcus, and Microbacterium had significant correlations with the physicochemical characteristics. The most common bacterial species were associated with a citric acid content, whereas the least number of bacterial species correlated with malic acid content. Findings could be helpful for the bioreactor optimization, and thus reaching the level of pilot scale and industrialization.

7.
Medicine (Baltimore) ; 101(46): e31362, 2022 Nov 18.
Artigo em Inglês | MEDLINE | ID: mdl-36401397

RESUMO

INTRODUCTION: Secondary parathyroid hyperplasia canceration is very rare and thus easily be overlooked during parathyroid ultrasound examination. However, secondary parathyroid hyperplasia still has the possibility of canceration, and it is still important to be alert to its occurrence when performing ultrasound examinations and clinical treatment. PATIENT CONCERNS: A 49-years-old man visited our outpatient department with generalized weakness and pain in both lower extremities a month ago. DIAGNOSIS: Hyperparathyroidism secondary to chronic renal failure. INTERVENTIONS: The patient underwent ultrasound and other preoperative examinations. The preoperative ultrasound showed 3 parathyroid enlargements, 2 on the left and 1 on the right. The patient then underwent surgical treatment. OUTCOMES: Ultrasonography suggested the presence of 3 parathyroid hyperplasias, and ectopic right inferior parathyroid gland was visible during intraoperative examination. 10 days after surgery, the patient's Parathyroid Hormone returned to the normal range. CONCLUSION: Secondary parathyroid hyperplasia has the potential to become cancerous, so doctors should be alert to its occurrence when conducting ultrasound examinations. Ultrasound examination is the key to its diagnosis and subsequent treatment.


Assuntos
Carcinoma , Hiperparatireoidismo Primário , Neoplasias das Paratireoides , Humanos , Masculino , Pessoa de Meia-Idade , Hiperplasia/patologia , Neoplasias das Paratireoides/complicações , Neoplasias das Paratireoides/diagnóstico por imagem , Neoplasias das Paratireoides/cirurgia , Glândulas Paratireoides/diagnóstico por imagem , Glândulas Paratireoides/patologia , Hiperparatireoidismo Primário/cirurgia , Carcinoma/patologia
8.
Artigo em Chinês | WPRIM (Pacífico Ocidental) | ID: wpr-823069

RESUMO

Objective@# Comparision of the central location ability and clearance rate of ProTaper retreatment, Fengdu O-file and M3-RT three kinds of nickel-titanium instruments and hand stainless instruments K-file, H-file. Observe the form of the root canal wall. To provide experimental basis and reference for the clinical application of nickel-titanium instruments for root canal retreatment.@*Methods @#40 simulated resin blocks with the same specification were randomly divided into four groups (n=10). Each group was separately prepared with hand stainless instruments K-file and H-file (group A1), ProTaper retreatment (group B1), Fengdu O-file (group C1), and M3-RT (group D1). Using scanner to obtain the pre- and post-operative images and overlapping the images through Photoshop. Measuring the root canal inner and outer wall resin removal with Image J, compared the central location ability of the four group. A total of 60 mandibular single canal premolars extracted due to orthodontics were collected. The teeth were randomly divided into four groups (n=15) after filling the root canal. Use hand stainless instruments K-file,H-file(group A2), ProTaper retreatment (group B2), Fengdu O-file(group C2) , M3-RT(group D2) to remove the filling materials. The roots were longitudinally sectioned, and the image of the root surface was photographed under the 10 × magnification microscope. The software was used to trace the area of the root canal wall and residual root filling, and the root filling clearance rate of each group was calculated. Two teeth were randomly selected in each group and observed under scanning electron microscope.@*Results@#Within 9 mm from the root tip hole, the central location ability of group B1, C1, D1 was better than that of group A1(P < 0.05). At 4 mm from the root tip hole, group D1 has the best central location ability(P < 0.05). There was no difference of the four instruments at a distance of 10 mm from the root tip hole(P > 0.05). There were various degree of filling material remained in the root canal after the four groups of instruments for retreatment canal preparation. There was no significant difference between group B2, C2, D2(P > 0.05), and both were higher than group A2(P < 0.05). Scanning electron microscope observation results shown that the root canal wall prepared by group B2, C2, D2 was more smooth and continuous than group A2, and the residual filling material was less. @*Conclusion @#The central location ability of three kinds of nickel-titanium root canal retreatment instruments were significantly better than that of hand stainless instruments. ProTaper retreatment, Fengdu O-file and M3-RT three kinds of nickel-titanium root canal retreatment instruments showed good performance, the central location ability of M3-RT was slightly better. Nickel-titanium root canal retreatment instruments are more efficient than traditional hand stainless instruments in removing root fillings and the root canal wall after preparation is smoother and has good continuity.

9.
J Pharm Biomed Anal ; 145: 440-446, 2017 Oct 25.
Artigo em Inglês | MEDLINE | ID: mdl-28735185

RESUMO

In this work, MIL-101(Cr)@GO (Graphite Oxide) was synthesized using a hydrothermal synthesis method and was applied as a dispersive micro-solid-phase extraction (D-µ-SPE) sorbent for the efficient concentration of four residual drugs (metronidazole, MNZ; tinidazole, TNZ; chloramphenicol, CAP; sulfamethoxazole, SMX). Meanwhile, the extraction process was optimized by combining it with microwave-assisted extraction. Factors affecting the D-µ-SPE efficiency, such as selection of sorbent materials, pH of the sample solution, salting-out effect, amount of used material, extraction time, desorption solvent and desorption time, were studied. Under the optimal extraction conditions, the linearity ranged from 10 to 1000ngkg-1 and 1-100ngkg-1 (r2≥0.9928) for the target analytes. The limits of detection were between 0.08 and 1.02ngkg-1, and the limits of quantitation were between 0.26 and 3.40ngkg-1. Additionally, the developed method also exhibited good precision (RSD≤2.5%), repeatability (RSD≤4.3%), high recoveries (88.9%-102.3%) and low matrix effects (78.2%-95.1%). The proposed method proved to be an efficient and reliable approach for the determination of the analytes. Finally, we successfully detected the four drugs in chicken breast.


Assuntos
Galinhas , Animais , Cromatografia Líquida de Alta Pressão , Complexos de Coordenação , Estruturas Metalorgânicas , Micro-Ondas , Microextração em Fase Sólida , Espectrometria de Massas em Tandem
10.
Talanta ; 154: 581-8, 2016 07 01.
Artigo em Inglês | MEDLINE | ID: mdl-27154718

RESUMO

As a novel kind of materials, metal-organic frameworks (MOFs) have great potential for the preconcentration of trace analytes. In our work, MIL-101(Cr) was prepared and applied as a solid phase extraction (SPE) sorbent for the pretreatment of sulfadiazine (SDA), sulfamethazine (SMZ), sulfachloropyridazine (SCP) and sulfamethoxazole (SMX) in different environmental water samples coupling with ultra-high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) detection. Experimental parameters, such as SPE materials, pH of water sample, volume of sample, flow rate, and type and volume of elution solvent, were properly optimized. Under the optimum conditions, good sensitivity levels were achieved with the detection limits of 0.03-0.08µg/L and the quantitation limits of 0.11-0.27µg/L. The linear ranges were from 0.2-40 or 0.5-100µg/L (r(2)>0.996) for the analytes, and the relative recoveries were in the range from 83.5% to 107.3% with the relative standard deviations (RSD) between 0.2% and 8.0% (n=6). In addition, computational simulation was primarily used to predict the adsorption of MIL-101(Cr) toward sulphonamides (SAs), and also demonstrated the molecular interactions and free binding energies with the molecular modeling method. The results revealed that the combination of experimental and computational study not only accurately recognized the adsorption of MIL-101(Cr) on SAs, but also provided a new strategy on the trace contaminant analysis.

11.
Artigo em Inglês | MEDLINE | ID: mdl-26773891

RESUMO

A novel pretreatment method involving microwave-assisted extraction and solid-phase purification combined with dispersive liquid-liquid microextraction (MAE-SPP-DLLME) followed by ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) was established for the simultaneous determination of six antibacterial pharmaceuticals including metronidazole, tinidazole, chloramphenicol, thiamphenicol, malachite green and crystal violet. The conditions of MAE were optimized using an orthogonal design and the optimal conditions were found to be 8mL for acetonitrile, 50°C for 5min. Then, neutral alumina column was employed in the solid-phase purification. Finally, the critical parameters affecting DLLME, including selection of extraction and dispersive solvent, adjustment of pH, salt concentration, extraction time, were investigated by single factor study. Under optimum conditions, good linearities (r>0.9991) and satisfied recoveries (Recoveries>87.0%, relative standard deviation (RSD)<6.3%) were observed for all of the target analytes. The limits of detection and quantification were 4.54-101.3pgkg(-1) and 18.02-349.1pgkg(-1), respectively. Intra-day and inter-day RSDs were all lower than 3.6%. An obvious reduction in matrix effect was observed by this method compared with microwave assisted extraction followed by purification. The established method was sensitive, rapid, accurate and employable to simultaneously determine target analytes in farmed fish, river fish and marine fish.


Assuntos
Antibacterianos/análise , Cromatografia Líquida de Alta Pressão/métodos , Resíduos de Drogas/análise , Peixes , Microextração em Fase Líquida/métodos , Espectrometria de Massas em Tandem/métodos , Animais , Limite de Detecção , Modelos Lineares , Carne/análise , Músculos/química , Reprodutibilidade dos Testes , Extração em Fase Sólida/métodos
12.
Artigo em Inglês | MEDLINE | ID: mdl-26562802

RESUMO

In the present work, a simple and efficient chromatographic separation method was developed for preparative separation and enrichment of total flavonoids (TFs) from Cortex Juglandis Mandshuricae (CJM) extracts and then the protective effect of TFs against CCl4-induced acute liver injury in mice was investigated. Enrichment and purification of TFs from CJM extracts were studied using six macroporous resins and HPD-750 resin was selected as the best resin according to its adsorption and desorption properties. The operating parameters of resin column chromatography were optimized. Under the optimal conditions, TFs from CJM with purity larger than 50% were produced and their antioxidant activity was further evaluated in vitro. The mice were orally administrated with the purified TFs for seven days and then given CCl4 (0.3%, 10mL/kg i.p.). The results showed that TFs of CJM significantly attenuated the activities of serum aspartate transaminase (AST) and alanine transaminase (ALT) compared with model group, as well as the relative liver weight. Histopathological observation also revealed that TFs reduced the incidence of liver lesions and improved hepatocyte abnormality. Moreover, oral administration of TFs significantly enhanced antioxidant enzyme activities (superoxide dismutase (SOD) and glutathione peroxidase (GSH-Px)) and decreased the content of malondialdehyde (MDA). Histopathological and biochemical results elicited that TFs of CJM had significant hepatoprotective activity comparable to the standard silymarin. This is the first time to reveal the protective actions of the TFs from CJM against CCl4-induced liver damage in mice and this natural product should be developed as a new drug for treatment of live injury in future.


Assuntos
Intoxicação por Tetracloreto de Carbono/prevenção & controle , Doença Hepática Induzida por Substâncias e Drogas/prevenção & controle , Flavonoides/isolamento & purificação , Juglans/química , Extratos Vegetais/farmacologia , Alanina Transaminase/sangue , Animais , Aspartato Aminotransferases/sangue , Intoxicação por Tetracloreto de Carbono/metabolismo , Intoxicação por Tetracloreto de Carbono/fisiopatologia , Doença Hepática Induzida por Substâncias e Drogas/metabolismo , Doença Hepática Induzida por Substâncias e Drogas/fisiopatologia , Flavonoides/farmacologia , Peroxidação de Lipídeos/efeitos dos fármacos , Fígado/efeitos dos fármacos , Masculino , Camundongos , Tamanho do Órgão/efeitos dos fármacos
13.
Analyst ; 140(15): 5308-16, 2015 Aug 07.
Artigo em Inglês | MEDLINE | ID: mdl-26076497

RESUMO

An attractive metal-organic framework (MOF) MIL-101(Cr) material was synthesized at the nanoscale and applied as a sorbent in the porous membrane-protected micro-solid-phase extraction (µ-SPE) device for the pre-concentration of phthalate esters (PAEs) in drinking water samples for the first time. Parameters influencing the extraction efficiency, such as the selection of sorbent materials, pH adjustment, the effect of salt, magnetic-stirring extraction time, the desorption solvent and the desorption time, were investigated. Under the optimum conditions, the limits of detection from gas chromatography-mass spectrometric analysis for PAEs varied from 0.004 to 0.02 µg L(-1). The linear ranges were from 0.1 to 50 µg L(-1) or from 0.2 to 50 µg L(-1) for the analytes with the relative standard deviations fluctuating from 0.8 to 10.9% (n = 5). The enrichment factors (EFs) for the target PAEs were varied from 143 to 187. MIL-101(Cr) exhibited remarkable advantages compared to activated carbon and MIL-100(Fe). On the other hand, the computational method was first used to predict the adsorption of MIL-101(Cr) towards PAEs. The molecular interactions and the free binding energies between MIL-101(Cr) and PAEs were observed and calculated in terms of the molecular modeling method. MIL-101(Cr) showed high potential in the analysis of PAEs at trace levels in drinking water. The computational result was consistent with the detected enrichment factors. The computational modeling accurately predicted the extraction efficiency of MOF-based material towards the target analytes. Therefore, the combination of experimental and computational study provided a new strategy on the trace contaminant analysis.


Assuntos
Cromo/química , Complexos de Coordenação/química , Água Potável/análise , Ácidos Ftálicos/análise , Extração em Fase Sólida/métodos , Poluentes Químicos da Água/análise , Adsorção , Ésteres/química , Cromatografia Gasosa-Espectrometria de Massas/métodos , Limite de Detecção , Estruturas Metalorgânicas , Ácidos Ftálicos/isolamento & purificação , Porosidade , Poluentes Químicos da Água/isolamento & purificação
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