Dispersive liquid liquid microextraction (DLLME) combined with gas chromatography–mass spectrometry (GC–MS) was used for the extraction and determination of 13 polycyclic aromatic hydrocarbons (PAHs) in mineral water samples. In this procedure, the suitable combination of extraction solvent (500 µL chloroform) and disperser solvent (1000 µL acetone) were quickly injected into the water sample (...

Dispersive liquid liquid microextraction (DLLME) combined with gas chromatography–mass spectrometry (GC–MS) was used for the extraction and determination of 13 polycyclic aromatic hydrocarbons (PAHs) in mineral water samples. In this procedure, the suitable combination of extraction solvent (500 µL chloroform) and disperser solvent (1000 µL acetone) were quickly injected into the water sample (...

In this contribution, mathematical model for the description of solvent evaporation and noble metal crystallization in a porous medium is presented. The methodology is based on the volume-of-fluid method and the aim is validation of the model by comparing the numerical simulation results with analytical solutions for evaporation from a single pore and for particle growth and Ostwald ripening of...

A improved, simple and economic reverse phase high performance liquid chromatography (RP-HPLC) method has been developed and validated as per ICH guidelines for the quantification of acetic acid present in Gefitinib as an solvent impurity. Validation studies demonstrated that the proposed RP-HPLC method is simple, specific, rapid, reliable and reproducible. The high recovery and low relative st...

the dispersibility of graphene is modeled as a mathematical function of the molecular structure of solvent represented by simplified molecular input-line entry systems (smiles) together with the graph of atomic orbitals (gao). the gao is molecular graph where atomic orbitals e.g. 1s1, 2p4, 3d7 etc., are vertexes of the graph instead of the chemical elements used as the graph vertexes in the tra...

A working example of relative solvent accessibility (RSA) prediction for proteins is presented. Novel logistic regression models with various qualitative descriptors that include amino acid type and quantitative descriptors that include 20- and six-term sequence entropy have been built and validated. A domain-complete learning set of over 1300 proteins is used to fit initial models with various...

MOTIVATION The solvent accessibility of amino acid residues plays an important role in tertiary structure prediction, especially in the absence of significant sequence similarity of a query protein to those with known structures. The prediction of solvent accessibility is less accurate than secondary structure prediction in spite of improvements in recent researches. The k-nearest neighbor meth...

Solvent extraction as environmental benign separation technique can be modeled in physical detail by population balance of the droplet size distribution. However, much information on generation and coalescence is necessary for representative results. In this contribution, we present a comparison AI-evaluated experimental simulated data behavior stirred solvent column with an inner diameter 32 m...

We examine the dynamical folding pathways of the C-terminal -hairpin of protein G-B1 in explicit solvent at room temperature by means of a transition-path sampling algorithm. In agreement with previous free-energy calculations, the resulting path ensembles reveal a folding mechanism in which the hydrophobic residues collapse first followed by backbone hydrogen-bond formation, starting with the ...