Automatic Structure Determination of Organic Molecules： Principle and Implementation of the LSD Program

The LSD (Logic for Structure Determination) program gener-ates organic molecular structures from 1D and 2D NMR data without resorting to chemical shift databases. Its use in the res-olution of natural product structure determination problems has been already reported in the literature. This paper describes how data and structures are internally represented and pro-cessed by LSD to build solution structures.     

Microwave-assisted,one-pot reaction of 7-azaindoles and aldehydes: a facile route to novel di-7-azaindolylmethanes

A novel and highly efficient synthetic method leveraging microwave-assisted organic synthesis (MAOS) to yield di-7-azaindolylmethanes (DAIMs) is reported. Under MAOS conditions, reaction of 7-azaindole with aldehydes resulted predominantly in DAIMs, as opposed to the expected 7-azaindole addition products that form at ambient temperature. Based upon studies of different indoles and azaindoles with various aromatic and aliphatic aldehydes, we herein propose a mechanism where rapid and efficient microwave heating promotes nucleophilicity of 7-azaindoles toward the corresponding alkylidene–azaindolene intermediate to form the DAIM. This sequence provides a versatile approach to efficiently synthesize novel DAIMs that may be useful pharmaceuticals.     

Oriented cell growth on self-assembled bacteriophage M13 thin films

Fibrillar M13 bacteriophages were used as basic building blocks to generate thin films with aligned nanogrooves, which, upon chemical grafting with RGD peptides, guide cell alignment and orient the cell outgrowth along defined directions.     

Ultra-performance liquid chromatographic determination of manufacturing intermediates and subsidiary colors in D&C Red No. 34 and its lakes

An ultra-performance liquid chromatography (UPLC) method was developed to determine the manufacturing intermediates and subsidiary colors in the monosulfo monoazo color additive D&C Red No. 34 and its lakes. This method is currently used for batch certification of the color additives by the U.S. Food and Drug Administration to ensure that each lot meets published specifications for coloring drugs and cosmetics. The new UPLC method has replaced an HPLC method for determining the intermediates and a TLC method for determining the subsidiary colors. The intermediates are 2-amino-1-naphthalenesulfonic acid (Tobias acid) and 3-hydroxy-2-naphthalenecarboxylic acid (3-hydroxy-2-naphthoic acid). Subsidiary colors are positional isomers of the major dye component or related compounds containing lower numbers of substituent groups. The analytes are identified by comparison of their UPLC retention times and UV or visible absorption spectra with those of standards. Validation studies showed that peak area calibrations for the analytes were generally linear (R > 0.999), and recoveries were 98-103%. The LODs were 0.002-0.02%, and the RSDs at the specification levels were 0.7-2.2%. Survey analyses of 12 samples of certified D&C Red No. 34 straight colors and lakes from six domestic and foreign manufacturers yielded results for the intermediates by UPLC and HPLC that were consistent within experimental error. The UPLC analyses yielded results for the subsidiary colors that were consistently lower than results previously obtained by TLC, which we attribute to limitations of the TLC method. The new UPLC method provides sharper peaks, better peak separation, and faster analysis times than the formerly used HPLC method and is more accurate, much faster, and much less labor-intensive than the formerly used TLC method.     

The kinetic limitation of anti-stokes luminescence of Er3+ and Yb3+ doped infrared upconversion materials

Infrared-to-visible wave-length conversion in the Yb³⁺−Er³⁺ doped phosphors system has been described by a simple three level model based on two ions mechanism. The excitation in the range of 900–1000 nm of an IR-photon is first absorbed by Yb³⁺ ion as a sensitizer attributed to the resonant energy transition in Er³⁺ ion from ⁴ I _3/2 → ⁴ S _15/2 and ¹ F _9/2 → ⁴ I _15/2, respectively for green and red emission. The essential energy transfer processes in this system i.e. upconversion from ⁴ I _11/2 and ¹ I _13/2, cross-relaxation from ⁴ S _3/2 and ¹ F _9/2 are taken into account. The limitations of the rate-equation approach are examined with a focus on the underlying dynamics of this rare-earth system.     

APPLICATION OF GENETIC ALGORITHM IN PARTICLE SIZE ANALYSIS BY MULTISPECTRAL EXTINCTION MEASUREMENTS

Both dependent and independent model algorithms are designed with genetic algorithm (GA) to retrieve aerosol size data from multispectral extinction measurements. Compared with the traditional dependent model algorithm, e.g., simplex, GA can locate the global optimized solution instead of local ones. As an independent model algonthm, when combined with B-splines, GA gives consistent results with Chahine and Phillip-Twomey-NNLS algorithms. Numerical simulations also show that GA has high stability and good resistance to relatively higher error levels. For a population size of 50 in the present paper, the feasible ranges for genetic operators Pc and pm are found to be [0.01, 0.5] and [0.01, 0.15], respectively, and the generation number Gen_Max should be larger than 250.