A new cotton functionalized with iron(III) trimer-like metal framework as an effective strategy for the adsorption of triarylmethane dye: An insight into the dye adsorption processes.

A new Cotton@Fe-BTC composite formed by Fe-BTC (BTC-H3: trimesic acid) metal framework (Fe-BTC MOF loading as high 38 wt %) supported by cellulose fiber is synthesized in aqueous media using a simple and green preparation method, described for the first time in this manuscript. This new strategy relies on the synergetic effect of the pure cellulose and MOFs frameworks resulting in hybrid nanofibers of MOFs@cellulose composite. A complete characterization of the composite material reveals its structural similarity to MIL-100(Fe), a Fe-BTC material. The Cotton@Fe-BTC composite potential use as an eco-friendly and low-cost adsorbent was evaluated for its adsorptive performance for the removal of dye belonging to the triarylmethane dye family (Malachite Green (MQ), Brilliant Green (BG), Pararosaniline (PR), Basic Fuchsine (BF), Crystal Violet (CV), Methyl Green (Met-G), Victoria Blue B (VB), Acid Fuchsin (AF) and Aniline Blue (AB)) in aqueous solution. The fast kinetics and high dye removal efficiencies (>90%) obtained in aqueous solutions. The structure of Cotton@Fe-BTC network, contributed to the remarkable adsorption properties towards a variety of triphenylmethanedye. The interparticle studies showed two main steps in the dye adsorption processes, with the exception of AF and BG. The equilibrium adsorption capacities qe (mg/g) follow the order: AF (3.64)

Prediction of biological activity of compounds containing a 1,3,5-triazinyl sulfonamide scaffold by artificial neural networks using simple molecular descriptors.

Simple molecular descriptors of extensive series of 1,3,5-triazinyl sulfonamide derivatives, based on the structure of sulfonamides and their physicochemical properties, were designed and calculated. These descriptors were successfully applied as inputs for artificial neural network (ANN) modelling of the relationship between the structure and biological activity. The optimized ANN architecture was applied to the prediction of the inhibition activity of 1,3,5-triazinyl sulfonamides against human carbonic anhydrase (hCA) II, tumour-associated hCA IX, and their selectivity (hCA II/hCA IX).

Metal organic framework composite, nano-Fe3O4@Fe-(benzene-1,3,5-tricarboxylic acid), for solid phase extraction of blood lipid regulators from water.

The magnetic metal-organic framework Fe3O4@(Fe-(benzene-1,3,5-tricarboxylic acid) (MMOF) was prepared, characterized and studied as a magnetic sorbent for the dispersive solid-phase extraction (DSPE) of several widely used blood lipid regulators (i.e., bezafibrate, clofibric acid, clofibrate, gemfibrozil and fenofibrate) from water samples. Characterization of the synthesized Fe3O4@Fe-BTC magnetic nanomaterial was performed by Fourier transform infrared spectroscopy, powder X-ray diffractometry, thermogravimetric analysis, scanning electron microscopy and transmission electron microscopy. The magnetic nanocomposite was found to be chemically stable and to possess a large surface area (803.62 m2/g) and pore volume (0.59 cm³/g). The concentrations of fibrates in different water samples were determined using HPLC-UV-Vis and confirmed by UPLC-MS/MS. Parameters affecting the extraction efficiency of magnetic-DSPE were studied and optimized. The maxima absorption capacities (Qmax) were determined to be (in mg/g) 197.0 for bezafibrate, 620.3 for clofibric acid, 537.6 for clofibrate, 288.7 gemfibrozil and 223.2 for fenofibrate. Validations of the optimized magnetic DSPE method for analyses at two fibrate concentrations in spiked water samples produced relative recovery values ≤ 70% for clofibrate and within the range of 80-100% for bezafibrate, clofibric acid, gemfibrozil and fenofibrate. LODs ranging from 4 µg/L for fenofibrate to 99 µg/L for gemfibrozil were obtained. The validated methodology produced recovery values ranging from 70 to 112% (relative standard deviations < 7%).

Adsorption of silver nanoparticles from aqueous solution on copper-based metal organic frameworks (HKUST-1).

Silver nanoparticles (AgNP) are emerging pollutants. The use of novel materials such as Cu-(benzene 1,3,5-tricarboxylate, BTC) Metal-Organic Framework (MOFs), for AgNP adsorption and their removal from aqueous solutions has been studied. The effect of different parameters was followed and isotherm model was suggested. MOFs adsorbed fast and efficiently AgNP in the range C0 < 10 mg L(-1), being Freundlich isotherm (R = 0.993) these data fitted to. Among studied parameters a remarkable effect of chloride on sorption was found, thus their possible interactions were considered. The high adsorption efficiency of AgNP was achieved and it was found to be very fast. The feasibility of adsorption on Cu-(BTC) was proved in spiked waters. The results showed the potential interest of new material as adsorbent for removing AgNP from environment.

Determination of inorganic bromide content in several vegetable foods.

The phenol red spectrophotometric method has been studied and applied as an inexpensive screening method for the determination of bromide in vegetables samples. The concentration of bromide ranged from 3.65 to 14.42 mg kg(-1) in capsicum, 4.50 to 9.30 mg kg(-1) in potatoes, and 3.63 to 19.02 mg kg(-1) in fungi. The content of inorganic bromide in the studied vegetables was found to be below the maximum concentration of residues established by Spanish legislation (20 mg kg(-1)).

Matrix-assisted laser desorption/ionization mass spectrometry (MALDI TOF MS) study of Huperzine A, a natural anti-Alzheimer's disease product, its derivatization and its detection by highly sensitive laser induced fluorescence (LIF).

Huperzine A, a reversible acetylcholinesterase inhibitor for the treatment of Alzheimer disease (HupA), was studied using an (MALDI TOF MS) instrument in MALDI mode. The formation of a HupA dimmer in a vacuum was observed and several matrices were found that were able to inhibit its formation. The structures of the neutral and protonated form of the HupA molecule were calculated and optimized using a Hyperchem program. Detection limit using MALDI TOF MS in the model sample was 5.3pg. MALDI TOF MS was also applied to the direct detection of the drug in medical preparations and in human serum. The limit of detection in plasma was 14.2pg with a signal-to-noise ratio of 3:1. However, the sensitivity was not as high as it usually is in MALDI. Therefore, a new method for the derivatization of HupA was developed using fluorescent labelling with rhodamine B isothiocyanate (RBITC). A limit of detection using capillary electrophoresis laser induced fluorescence detection (CE-LIF) equal to 4x10(-9)moll(-1) was reached.

Classification of some heat-treated liver pastes according to container type, using heavy metals content and manufacturer's data, by principal components analysis and potential curves.

A total of 115 pork liver pastes were randomly collected in local markets from different brands, countries and containers. The concentrations of nine heavy metals (Cu, Ni, Cd, Fe, Mn, Pb, Cr, Co and Zn), determined by atomic absorption spectrometry, and some qualitative variables described on the labelling constituted the data set. Chemometrics analysis was performed combining principal components analysis (PCA), factor analysis (FA) and typical classification techniques, such as linear discriminant analysis (LDA) and potential curves (PoCu) to classify pork liver pastes. Origin of the sample, manufacturer and effect of manufacturing process were taken into account to verify traceability, which is an important issue in food safety policies.

Mass spectrometry of humic substances of different origin including those from Antarctica A comparative study.

Mass spectra of humic acids (HA) from different sampling sites (Antarctica, Brazil, Czech Republic, Mexico and USA) and origin (plant, soil, peat, and coal derived) were obtained by laser desorption/ionization time of flight mass spectrometry (LDI-TOF MS). Optimisation of the experimental conditions are given as the optimal value of the laser energy at approximately 20-30% higher than the threshold. Under these conditions, reproducible mass spectra of HA samples were obtained. In the mass spectra the majority of the peaks are observed in the m/z region 100-1000Da. Mass spectra fingerprints of HA were analyzed and, in spite of the differences in their origin, a number of common features and profiles (patterns of peaks) were observed in most of the samples. Very similar structural groups (patterns) of the peaks are present in the m/z range 717-918Da for HA samples of quite different origins, countries or continents. The tandem LDI-TOF MS and multivariate statistical tools allowed us to extract and elucidate underlying information contained in the mass spectra of the HA samples under study. Applying principal components and cluster analysis, it was, e.g. demonstrated that most of the Antarctica HA samples show distinguishable differences when compared with humic acids from other continents and of different origin.

Correlation of heavy metal concentrations with various factors in canned liver paste products using multivariate statistical strategies.

The content of Cu, Fe, Mn, Zn, Co, Cr, Ni, and Pb were determined in 496 samples of heat-treated canned liver pastes by atomic absorption spectrometry. Canned samples were classified according to the presence or absence of coated varnish on the inner side of the can. For each sample, two subsamples were taken: one from the area in contact with the side of the can, the other from the center of the container. Univariate (correlation, box and whisker) and multivariate (quality control charts, principal component analysis, and factor analysis) statistical techniques were applied to detect the presence of outliers and for exploratory data analysis. No significant differences (P < 0.05) were found between the subsamples considered, presence or absence of coated varnish, the sampling areas, or countries of origin. The multivariate analysis allows for the interpretation of grouping tendencies in samples. Cr, Ni, and Pb were associated with presence or absence of oxide in the can, and the essential metals (Fe, Cu, Zn, and Co) were associated with the kind of can. The samples tended to differentiate according to the type of container.

Supramolecular interactions of humic acids with organic and inorganic xenobiotics studied by capillary electrophoresis.

Methodology based on capillary electrophoresis (CE) to study humic acids (HAs)-xenobiotics interactions is proposed. The interactions of HAs with organic and inorganic xenobiotics like paraquat, diquat, p,p(')-DDE, p,p(')-DDT, potassium ferrocyanide, potassium ferricyanide, chloride, 4-nitrocatechol and other organic compounds were studied. They were found to be of different kind depending on the structure of the xenobiotic molecule and on its charge (neutral, positive or negative). Ion binding, hydrogen bonding, van der Waals forces, ligand exchange, hydrophobic and hydrophilic adsorption, charge-transfer complexes and sequestration are some of the different mechanisms proposed to bind inorganic and organic compounds to HAs. It was also observed that some of the pollutants are strongly complexed (bound) only with some of the HA fractions forming quite stable entities of supramolecular kind, which can migrate independently. In addition, the stability constant of HA-Cl (negatively charged species) was estimated to be logk=3.1+/-0.95. In order to explain the interaction between negatively charged HAs and inorganic anions (like Cl(-), [Fe(CN)(6)](3-) and [Fe(CN)(6)](4-)), it is proposed that macropolycyclic polyamine structures are present in HA supramolecules, and that they are responsible for such strong binding.

Chemical fingerprinting applied to the evaluation of marine oil pollution in the coasts of Canary Islands (Spain).

Chemical fingerprinting approach to environmental assessment is illustrated in the evaluation of marine oil pollution in the coasts using two limpet species as bioindicator organisms, and based on profiles and concentrations of n-alkanes and aromatic hydrocarbons in their tissues. Accidental and chronic releases of hydrocarbons can contaminate the marine environment of the Canary Islands not only because of their geographical situation but also because of the very dense tanker traffic around. This situation affects coastal areas, fishing activities, tourism resort, etc. Concentrations of n-alkanes and aromatic hydrocarbons (polycyclic aromatic hydrocarbons and methyl-polycyclic aromatic hydrocarbons) in the soft tissues of the marine intertidal and subtidal limpets, Patella crenata and Patella ullysiponensis aspera, were evaluated. Limpet samples were collected at monthly intervals, at three locations on the southeast coast of Tenerife over a 3-year period (1991-93). Levels of hydrocarbons found in limpets are similar to concentrations found in unpolluted areas around the world. From application of principal component analysis, the interpretation of variable loading plots gives information on variable correlation and can be used to distinguish among potential sources of pollution and the ability of studied molluscs to be used as bioindicator organisms.

Data evaluation for soft drink quality control using principal component analysis and back-propagation neural networks.

This work describes an alternative for chemical data research, with the aim of evaluating finished product quality. Analytical data for additives in soft drinks are interpreted by the use of multivariate data analysis: principal component analysis (PCA), factor analysis, cluster analysis, and artificial neural networks. Taking into account various chemical components like sorbic, benzoic, and ascorbic acids; saccharose; caffeine; Na, K, Ca, Mg, Fe, Zn, Cu, P, and B, soft drinks were characterized and classified. The ratios of Na, K, Ca + Mg, P, and K/Na have been studied. The application of PCA, cluster analysis, and artificial neural networks showed that combination of these chemometric tools offers effective means for modeling and classifying soft drinks in accordance with their contents in additives and heavy metals.

Interpretation of analytical data on n-alkanes and polynuclear aromatic hydrocarbons in Arbacia lixula from the coasts of Tenerife (Canary Islands, Spain) by multivariate data analysis.

The hydrocarbons contents (n-alkanes, polycyclic aromatic hydrocarbons) were determined in the sea urchin Arbacia lixula. Multivariate data analysis as principal component analysis, factor analysis and, cluster analysis were applied to elucidate sources of pollution. PCA and FA were performed to establish the relationships between variables (hydrocarbons), samples (sea urchin) and sources of pollution.

Humic acid capillary zone electrophoresis adsorption on capillary walls, separation in metal ion supplemented buffer and the fingerprints.

Capillary zone electrophoresis (CZE) in quartz tubes is often being used for the separation and characterization of humic acids (HA). A method was found to follow adsorption (and kinetics) of humic acids on a fused-silica capillary wall. It was shown that the adsorption of humic acids on an uncoated capillary wall is high. The effect on sorption of additives to the background electrolyte (BGE) was studied. Sorption can be eliminated by adding magnesium(II) salts (14-50 mM) to the BGE (pH 3.40) with resultant highly reproducible electropherograms as well as detailed and expressive fingerprints for HA of different origin.

High-performance capillary electrophoresis determination of pyrithione in antidandruff preparations and shampoos.

A simple and rapid high-performance capillary electrophoresis (HPCE) method for the determination of 2-mercaptopyridine-1-oxide (pyrithione) was developed. After addition of ethylenediaminetetraacetic acid (EDTA), pyrithione was determined in the form of the free anion using 50 mM borate (pH 9.2) as background electrolyte and was detected at 244 nm with a limit of detection (LOD) of 0.636 ppm (S/N = 3). The method was used to check the purity of pyrithione preparations and for the determination of pyrithione in shampoo.