The advances of analytical chemometrics in China during the last two years have been reviewed, including statistics and statistical methods, optimal design of experiments and optimization methods,multivariate calibration, analytical signal processing,, chemical pattern recognition, structure interpretation, chemical expert system, simulation, library searching and information management.

Crystal structure and quantum chemical calculation of(4-carboxybutyl) triphenylphosphonium bromide

A newly synthesized heteroercyclic compound,5-(1H-1,2,4-triazole-1-alkyl)-1,3,4-oxadiazole-2-thiol(TAOT),was investigated as corrosion inhibitors for mild steel in 1 mol/L HCl using weight loss experiment,electrochemical test and quantum chemical calculations.

With the crystal coordinates data, we performed a quantum chemical calculation on this complex by means of G03W program, and obtained its molecular orbitals energies and .

Preparation,characterization and quantum chemistry calculation for modified chlorogenic acid;

A quantum chemistry calculation for the three structures of Schiff base were performed by using Gaussian03 with B3LYP/6-31G basis sets.

The inhibition effect of nicotinic acid,acridine and berberine on the hot dip galvanized steel in HCl solution was investigated by quantum chemistry calculation,mass loss test,electrochemical measurement,and scanning electron microscopy.