Automated Structure Elucidation of Organic Compounds
نویسندگان
چکیده
منابع مشابه
Automation in the Elucidation of the Structure of Organic Compounds
There is much confusion of thought over the precise definition of the term automation. It is unfortunately often used to describe any procedure by means of which human effort is diminished. There is however the tendency to define automation as the regulated control and internal selfchecking of a process by feed-back of information. The process involved may be an analytical procedure or the proc...
متن کاملAutomated Structure Elucidation of Organic Molecules from 13C NMR Spectra Using Genetic Algorithms and Neural Networks
The automated structure elucidation of organic molecules from experimentally obtained properties is extended by an entirely new approach. A genetic algorithm is implemented that uses molecular constitution structures as individuals. With this approach, the structure of organic molecules can be optimized to meet experimental criteria, if in addition a fast and accurate method for the prediction ...
متن کاملsynthesis of 3-aryl-2h-benzo[b]-1,4-oxazines in [omim]bf4 and reduction of organic compounds in methylimidazolium formate
در این پروژه ترکیبات 3-آریل-2h-بنزو[b]-4،1-اکسازین ها از مواد اولیه تجاری مشتقات دو آمینو فنول و ?-هالو کتون های آروماتیک در مایع یونی 1-اکتیل-3-متیل ایمیدازولیوم تترا فلورو بورات([omim]bf4) سنتز شده است. این واکنش توسط باز پتاسیم کربنات محلول از طریق o-آلکیلاسیون و سپس یک واکنش آمیداسیون درون مولکولی خود بخود در مدت زمان کوتاه انجام می شود. ترکیبات 4،1-بنزوکسازین به این روش با بهره خوب تا آلی ...
15 صفحه اولGRASS: semi-automated NMR-based structure elucidation of saccharides
Motivation Carbohydrates play crucial roles in various biochemical processes and are useful for developing drugs and vaccines. However, in case of carbohydrates, the primary structure elucidation is usually a sophisticated task. Therefore, they remain the least structurally characterized class of biomolecules, and it hampers the progress in glycochemistry and glycobiology. Creating a usable ins...
متن کاملRecent developments in automated structure elucidation of natural products.
Advancements in the field of Computer-Assisted Structure Elucidation (CASE) of Natural Products achieved in the past five years are discussed. This process starts with a dereplication procedure, supported by structure-spectrum databases. Both commercial and free products are available to support the procedure. A number of new programs,as well as advancements in existing ones, are presented. Fin...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Synthetic Organic Chemistry, Japan
سال: 1969
ISSN: 0037-9980,1883-6526
DOI: 10.5059/yukigoseikyokaishi.27.652