A sensitive, reliable, and automated solid-phase extraction (SPE) method was developed for the simultaneous extraction, confirmation, and quantitation of Ag-tetrahydrocannabinol (THC) and 11-nor-9-carboxy-A%tetrahydrocannabinol (THCCOOH) from whole blood. The extraction was performed on the Zymark RapidTrace SPF Workstation with a reduced solvent volume SPE copolymer cartridge. Quantitative ana...

UNLABELLED The Chemical Component Dictionary (CCD) is a chemical reference data resource that describes all residue and small molecule components found in Protein Data Bank (PDB) entries. The CCD contains detailed chemical descriptions for standard and modified amino acids/nucleotides, small molecule ligands and solvent molecules. Each chemical definition includes descriptions of chemical prope...

A simple, accurate, and precise HPTLC method has been developed and validated for the estimation of efavirenz from bulk drug and capsule formulations. The separation was achieved on TLC plates using an appropriate solvent system. The spots so developed were densometrically scanned at 247 nm. The linearity of the method was found to be within the concentration range of 1-40 μg/ml. The validation...

Studying the plasma steroid profile offers information about the possible existence of endocrinological alterations. This study describes the development and validation of gas chromatographic-mass spectrometric and gas tandem mass spectrometric methods for the simultaneous identification of 17 steroid hormones in human plasma using five different solvents. The n-hexane/ethyl acetate solvent mix...

A method for the determination of trace amounts of the herbicide oxadiazon was developed using headspace solid-phase microextraction (HS-SPME), gas chromatography-mass spectrometry (GC-MS) and selected ion monitoring. It was applied to determine oxadiazon in ground water, agricultural soil, must, wine and human urine samples. To determine oxadiazon in liquid samples, a response surface methodol...

We present a numerical model for dynamic simulation of colloidal particles attached to a fluid interface. A new coupling method is proposed for combining Newtonian dynamics for colloidal particles and the lattice Boltzmann method for fluid phases so as to account for the wetting properties of particle surfaces. With this feature, capillary interaction of colloidal particles, in addition to elec...

Solvent accessible surface area (SASA) is an important descriptor of protein residues and atoms. It is widely used as an outstanding feature in hot spot prediction by many computational methods. However, SASA is not capable of distinguishing slightly buried residues, of which most are non hot spots, and deeply buried ones that are usually inside a hot spot. In this work, we propose a new descri...

In the present work, a quantitative 1H Nuclear Magnetic Resonance (qHNMR) was established for purity assessment of six aryltetralin lactone lignans. The validation of the method was carried out, including specificity, selectivity, linearity, accuracy, precision, and robustness. Several experimental parameters were optimized, including relaxation delay (D1), scan numbers (NS), and pulse angle. 1...

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and a...

A novel bioanalytical method was developed and validated for the quantitative determination of erlotinib in human plasma by using the supported liquid extraction (SLE) sample cleanup coupled with hydrophilic interaction liquid chromatography and tandem mass spectrometric detection (HILIC-MS/MS). The SLE extract could be directly injected into the HILIC-MS/MS system for analysis without the solv...