Study of the Stability of Wine Samples for H-NMR Metabolomic Profile Analysis through Chemometrics Methods.

Wine is a temperature, light, and oxygen-sensitive product, so its physicochemical characteristics can be modified by variations in temperature and time when samples are either sampled, transported, and/or analyzed. These changes can alter its metabolomic fingerprinting, impacting further classification tasks and quality/quantitative analyses. For these reasons, the aim of this work is to compare and analyze the information obtained by different chemometric methods used in a complementary form (PCA, ASCA, and PARAFAC) to study H-NMR spectra variations of four red wine samples kept at different temperatures and time lapses.

MID-FTIR-PLS Chemometric Analysis of Cr(VI) from Aqueous Solutions Using a Polymer Inclusion Membrane-Based Sensor.

A partial least squares (PLS) quantitative chemometric method based on the analysis of the mid-Fourier transform infrared spectroscopy (MID-FTIR) spectrum of polymer inclusion membranes (PIMs) used for the extraction of Cr(VI) from aqueous media is developed. The system previously optimized considering the variables membrane composition, extraction time, and pH, is characterized in terms of its adsorption isotherm, distribution coefficient, extraction percent, and enrichment factor. A Langmuir-type adsorption behavior with = 2199 cm/mmol, = 0.

On the Use of Polymer Inclusion Membranes for the Selective Separation of Pb(II), Cd(II), and Zn(II) from Seawater.

The synthesis and optimization of polymeric inclusion membranes (PIMs) for the transport of Cd(II) and Pb(II) and their separation from Zn(II) in aqueous saline media are presented. The effects of NaCl concentrations, pH, matrix nature, and metal ion concentrations in the feed phase are additionally analyzed. Experimental design strategies were used for the optimization of PIM composition and evaluating competitive transport.

Appraisal on the role of passive sampling for more integrative frameworks on the environmental risk assessment of contaminants.

Over time multiple lines of research have been integrated as important components of evidence for assessing the ecological quality status of water bodies within the framework of Environmental Risk Assessment (ERA) approaches. One of the most used integrative approaches is the triad which combines, based on the weight-of-evidence, three lines of research, the chemical (to identify what is causing the effect), the ecological (to identify the effects at the ecosystem level) and the ecotoxicological (to ascertain the causes of ecological damage), with the agreement between the different lines of risk evidence increasing the confidence in the management decisions. Although the triad approach has proven greatly strategic in ERA processes, new assessment (and monitoring) integrative and effective tools are most welcome.

A Longitudinal H NMR-Based Metabolic Profile Analysis of Urine from Hospitalized Premature Newborns Receiving Enteral and Parenteral Nutrition.

Preterm newborns are extremely vulnerable to morbidities, complications, and death. Preterm birth is a global public health problem due to its socioeconomic burden. Nurturing preterm newborns is a critical medical issue because they have limited nutrient stores and it is difficult to establish enteral feeding, which leads to inadequate growth frequently associated with poor neurodevelopmental outcomes.

Polymer Inclusion Membranes.

Polymer inclusion membranes (PIMs) are a kind of membrane in which a carrier is physically trapped within a polymer network usually in, but not restricted to, the presence of a plasticizer [...

Conditional Equilibrium Constants Reviewed.

A free energy-based conceptual theoretical framework from which the conditional equilibrium constant can be comprehensibly understood is presented. This constant is found to be a weighted geometric mean of the equilibrium constants of the reactions of all forms of the conditioned species under buffering conditions, where the weight is given by a function of their predominance in terms of their mole fractions. Once it is shown that this type of equilibrium constant can be easily deduced form free energy functions, it is shown how corrections for activity coefficient can be incorporated as well.

Structural Characterization of the Plasticizers' Role in Polymer Inclusion Membranes Used for Indium (III) Transport Containing IONQUEST 801 as Carrier.

Polymer inclusion membranes containing cellulose triacetate as support, Ionquest 801 ((2-ethylhexyl acid) -mono (2-ethylhexyl) phosphonic ester) as extractant, and 2NPOE (o-nitrophenyl octyl ether) or TBEP (tri (2-butoxyethyl phosphate)) as plasticizers were characterized using several instrumental techniques (Fourier Transform Infrared Spectroscopy (FT-IR), Reflection Infrared Mapping Microscopy (RIMM), Electrochemical Impedance Spectroscopy (EIS), Differential Scanning Calorimetry (DSC)) with the aim of determining physical and chemical parameters (structure, electric resistance, dielectric constant, thickness, components' distributions, glass transition temperature, stability) that allow a better comprehension of the role that the plasticizer plays in PIMs designed for In(III) transport. In comparison to TBEP, 2NPOE presents less dispersion and affinity in the PIMs, a plasticizer effect at higher content, higher membrane resistance and less permittivity, and a pronounced drop in the glass transition temperature. However, the increase in permittivity with In (III) sorption is more noticeable and, in general, PIMs with 2NPOE present higher permeability values.

Integration of Response Surface Methodology (RSM) and Principal Component Analysis (PCA) as an Optimization Tool for Polymer Inclusion Membrane Based-Optodes Designed for Hg(II), Cd(II), and Pb(II).

An optimization of the composition of polymer inclusion membrane (PIM)-based optodes, and their exposure times to metal ion solutions (Hg(II), Cd(II), and Pb(II)) was performed using two different chromophores, diphenylthiocarbazone (dithizone) and 1-(2-pyridylazo)-2-naphthol (PAN). Four factors were evaluated (chromophore (0.06-1 mg), cellulose triacetate (25-100 mg) and plasticizer amounts (25-100 mg), and exposure time (20-80 min)).

NMR-based metabolomics of human cerebrospinal fluid identifies signature of brain death.

Introduction: Brain death (BD) is the irreversible cessation of all functions of the entire brain, including the brainstem. Cerebrospinal fluid (CSF) is a biological liquid that circulates in brain and spine. Metabolomics is able to reveal the response of biological systems to diverse factors in a specific moment or condition.

H NMR profiling and chemometric analysis as an approach to predict the leishmanicidal activity of dichloromethane extracts from Lantana camara (L.).

The application of H NMR spectroscopy and chemometrics for the analysis of extracts of Lantana camara is described. This approach allowed to predict the leishmanicidal activity of samples obtained at different harvest times from their H NMR spectra. The anti-leishmanial activity of dichloromethane extracts obtained from the aerial parts of L.

Comparative study of As (V) uptake in aqueous medium by a polymer inclusion membrane-based passive sampling device and two filamentous fungi (Aspergillus niger and Rhizopus sp.).

In this work a polymer inclusion membrane (PIM) is proposed as passive sampler material and compared with two filamentous fungi for As (V) uptake to evaluate its ability as chemical surrogate material for the monitoring of this metalloid in aquatic environments. Results show excellent passive sampling characteristics of the device since a linear uptake profile as a function of time was observed. The correlation coefficients between the PIM passive sampler with Aspergillus niger (r = 0.

Determination of Cadmium (II) in Aqueous Solutions by In Situ MID-FTIR-PLS Analysis Using a Polymer Inclusion Membrane-Based Sensor: First Considerations.

Environmental monitoring is one of the most dynamically developing branches of chemical analysis. In this area, the use of multidimensional techniques and methods is encouraged to allow reliable determinations of metal ions with portable equipment for in-field applications. In this regard, this study presents, for the first time, the capabilities of a polymer inclusion membrane (PIM) sensor to perform cadmium (II) determination in aqueous solutions by in situ visible (VIS) and Mid- Fourier transform infrared spectroscopy (MID-FTIR) analyses of the polymeric films, using a partial least squares (PLS) chemometric approach.

Hybrids based on borate-functionalized cellulose nanofibers and noble-metal nanoparticles as sustainable catalysts for environmental applications.

Polymeric supports from renewable resources such as cellulose nanomaterials are having a direct impact on the development of heterogenous sustainable catalysts. Recently, to increase the potentiality of these materials, research has been oriented towards novel functionalization possibilities. In this study, to increase the stability of cellulose nanofiber films as catalytic supports, by limiting the solubility in water, we report the synthesis of new hybrid catalysts (HC) based on silver, gold, and platinum nanoparticles, and the corresponding bimetallic nanoparticles, supported on cellulose nanofibers (CNFs) cross-linked with borate ions.

Influence of some physicochemical parameters on the passive sampling of copper (II) from aqueous medium using a polymer inclusion membrane device.

Recently polymer inclusion membranes (PIMs) have been proposed as materials for passive sampling, nonetheless a theoretical base to describe the mass transfer process through those materials, under such conditions of monitoring, has not been elucidated. Under the assumption that: (i) the transport of the metal ion occurs at steady state conditions, (ii) the concentration gradients are linear, and (iii) the kinetics of the chemical reactions in the extraction process on the membrane are elemental; an equation for the passive sampling of copper (II) using a PIM system containing Kelex-100 as carrier is derived. The prediction capacity of this sampler under different conditions of temperature, metal concentration, flow velocity, ionic strength and pH is analyzed as well.

Validation of a UPLC-PDA method to study the content and stability of 5-chloro 8-hydroxyquinoline and 5,7-dichloro 8-hydroxyquinoline in medicated feed used in swine farming.

A new, rapid, simple and specific method to determine 5-chloro 8-hydroxyquinoline (5-HQ) and 5,7-dichloro 8-hydroxyquinoline (5,7-HQ) stability in swine feed was optimized and validated. A system consisting of an ACQUITY UPLC BEH C column (1.7 μm, 2.

Simultaneous Au Extraction and In Situ Formation of Polymeric Membrane-Supported Au Nanoparticles: A Sustainable Process with Application in Catalysis.

A polymeric membrane-supported catalyst with immobilized gold nanoparticles (AuNPs) was prepared through the extraction and in situ reduction of Au salts in a one-step strategy. Polymeric inclusion membranes (PIMs) and polymeric nanoporous membranes (PNMs) were tested as different membrane-support systems. Transport experiments indicated that PIMs composed of cellulose triacetate, 2-nitrophenyloctyl ether, and an aliphatic tertiary amine (Adogen 364 or Alamine 336) were the most efficient supports for Au extraction.

Evaluation of a hollow fiber supported liquid membrane device as a chemical surrogate for the measurements of zinc (II) bioavailability using two microalgae strains as biological references.

The environmental bioavailability of zinc (II), i.e., the uptake of the element by an organism, was determined using two microalgae species, Scenedesmus acutus and Pseudokirchneriella subcapitata, and estimated using hollow fiber supported liquid membrane (HF-SLM) device as the chemical surrogate.

Evaluation of the measurement of Cu(II) bioavailability in complex aqueous media using a hollow-fiber supported liquid membrane device (HFSLM) and two microalgae species (Pseudokirchneriella subcapitata and Scenedesmus acutus).

The environmental bioavailability of copper was determined using a hollow-fiber supported liquid membrane (HFSLM) device as a chemical surrogate and two microalgae species (Scenedesmus acutus and Pseudokirchneriella subcapitata). Several experimental conditions were studied: pH, the presence of organic matter, inorganic anions, and concomitant cations. The results indicated a strong relationship between the response given by the HFSLM and the microalgae species with free copper concentrations measured by an ion selective electrode (ISE), in accordance with the free-ion activity model (FIAM).

Semi-interpenetrating hybrid membranes containing ADOGEN® 364 for Cd(II) transport from HCl media.

Cd(II) transport from 1moldm(-3) HCl media was investigated across semi-interpenetrating hybrid membranes (SIHMs) that were prepared by mixing an organic matrix composed of ADOGEN(®) 364 as an extracting agent, cellulose triacetate as a polymeric support and nitrophenyloctyl ether as a plasticizer with an organic/inorganic network (silane phase, SP) composed of polydimethylsiloxane and a crosslinking agent. The stripping phase used was a 10(-2)mol dm(-3) ethanesulfonic acid solution. The effects of tetraorthoethoxysilane, phenyltrimethoxysilane and N',N'-bis[3-tri(methoxysilyl)propyl]ethylendiamine as crosslinking agents on the transport were studied.

Cr(VI) transport via a supported ionic liquid membrane containing CYPHOS IL101 as carrier: system analysis and optimization through experimental design strategies.

Chromium(VI) transport through a supported liquid membrane (SLM) system containing the commercial ionic liquid CYPHOS IL101 as carrier was studied. A reducing stripping phase was used as a mean to increase recovery and to simultaneously transform Cr(VI) into a less toxic residue for disposal or reuse. General functions which describe the time-depending evolution of the metal fractions in the cell compartments were defined and used in data evaluation.

Nickel (II) Preconcentration and Speciation Analysis During Transport from Aqueous Solutions Using a Hollow-fiber Permeation Liquid Membrane (HFPLM) Device.

Nickel (II) preconcentration and speciation analysis using a hollow fiber supported liquid membrane (HFSLM) device was studied. A counterflow of protons coupled to complexation with formate provided the driving force of the process, while Kelex 100 was employed as carrier. The influence of variables related to module configuration (acceptor pH and carrier concentration) and to the sample properties (donor pH) on the preconcentration factor, E, was simultaneously studied and optimized using a 3 factor Doehlert matrix response surface methodology.

Arsenic(V) removal with polymer inclusion membranes from sulfuric acid media using DBBP as carrier.

Polymer inclusion membranes (PIMs) based on cellulose triacetate (CTA) and dibutyl butyl phosphonate (DBBP) were tested for arsenic(V) separation from H2SO4 for its recovery from copper electrolytes. Solvent extraction experiments allowed the determination of the As(V)-DBBP and H2SO4-DBBP complexes formed in the organic phase. Application of a transient model to membrane transport experiments in solutions containing only arsenic or H2SO4 indicated that it occurred under a kinetically controlled regime by formation of H3AsO4[DBBP]2 and H2SO4[DBBP] species, respectively.