Eletronic publishing and chemical text processing - II. Character and vector representations of chemical structures
Abstract Fragments for two-dimensional chemical structure diagrams can be represented by either characters or vectors. The relative merits of the two approaches are considered and it is shown that the vector representation is clearly superior.
Molly - A Language for Typesetting Molecular Structure Diagrams
Abstract MOLLY is a language for drawing 2-D molecular structure diagrams commonly seen in scientific journals and textbooks. Implemented as a PIC macro library, MOLLY is integrated with the TROFF family of typesetting software available for UNIX and MS-DOS operating systems. The language is device-independent and can be used to produce publication-quality molecular drawings on laser printers and phototypesetters. MOLLY offers a new paradigm for drawing chemical structures—atomic groups are drawn in a way analogous to how a branching tree or road is traversed. The atomic groups and bonds are placed intuitively and accurately at any orientation—even when entire structures are rotated and reflected. The user can extend the language and build libraries of reusable moieties and templates. This paper describes the design of MOLLY and gives examples of its use.
Essential Oil Profiles of 168 Perilla Cultivars by Head Space Solid Phase Micro-extraction Gas Chromatography Mass Spectrometry
Abstract In order to comprehensively elucidate the chemical biosynthesis in Perillla (commonly used in traditional herbal medicine), an untargeted analysis based on Gas chromatography-Mass spectrometry was done to reveal the metabolites from 168 different species of Perilla, with 73 components were identified. The results based on the 168 samples, which can be classified into five chemotypes, reveals that different genetic background have a significant influence on the metabolic synthesis of Perilla. The results of heat map for the components of different species and the principal component analysis are implying that the Perilla chemotypes are clustered for characteristic compounds. This study, which used optimized solid-phase microextraction conditions to investigate volatile oil composition, expanded our knowledge of metabolic pathways in Perilla. The differences between chemotypes provide a scientific basis for distinguishing between Perilla species, which not only can improve the testing standards for essential oils from Perilla herbs, but also can be beneficial to Perilla breeding.