Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation

Structure revision of asperjinone using computer-assisted structure elucidation methods.

The elucidated structure of asperjinone (1), a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure (2) was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment (3) as a basis for comparison and whose chemical shifts contradict the suggested structure (1).

Blind trials of computer-assisted structure elucidation software

BACKGROUND One of the largest challenges in chemistry today remains that of efficiently mining through vast amounts of data in order to elucidate the chemical structure for an unknown compound. The elucidated candidate compound must be fully consistent with the data and any other competing candidates efficiently eliminated without doubt by using additional data if necessary. It has become incre...

Thermodynamic Properties of Asphaltenes: a Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations

learner autonomy in a computer-assisted project-based efl reading classroom

آموزش برمبنای ذخیره اطلاعات ، دانشجویان را به عنوان افرادی غیر متفکر وغیرقابل کنترل می پندارد . در همین راستا ، خواندن در سیستم آموزشی برمبنای ذخیره اطلاعات ، مهارتی پنداشته می شود که می توان آن را با یاد گرفتن انفعالی وجداگانه تعدادی از مهارتهای جزیی فراگرفت . درآن سو خواندن در سیستم آموزشی برمبنای طرح مسآله ،به عنوان رفتاری نقادانه تلقی می شود که از طریق آن می توان دنیای فرای کلمات را کشف کرد...

An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm

The identification of chemical structures in natural product mixtures is an important task in drug discovery but is still a challenging problem, as structural elucidation is a time-consuming process and is limited by the available mass spectra of known natural products. Computer-aided structure elucidation (CASE) strategies seek to automatically propose a list of possible chemical structures in...