Add to ORKGThe process of determination of chemical structures is considered in respect to its software implementation. Several main stages are distinguished and modeled. A proper software implementation is proposed for each stage. The stages represent important scientific tasks as well as basic steps in the training of chemistry students. A spectral database management software is developed to be the main software module. Additional modules are included to realize the other stages using pattern recognition methods, expert knowledge based methods and statistical methods. Key words: spectral database, spectra interpretation, structure determination, binary classifier, expert knowledg
The investigation object is the computer-aided learning system (CALS) on training of the operators o...
An interactive system of programs has been developed to assist in structure elucidation based on mas...
We must admit that within the last years the importance of using computers became more and more obvi...
The analysis of spectroscopic data to solve chemical structures requires practical skills and drills...
Abstract. This paper presents a software package that allows chemists to analyze spectroscopy data u...
In this paper we discuss an approach for two initial topics in Chemistry: atomic structure and perio...
This IR spectral Interpretation Software is an educational program which includes a wide range of ch...
Development of an ‘expert system’ for elucidation of structures of acyclic organic compounds is desc...
In this paper we discuss an approach for two initial topics in Chemistry: atomic structure and perio...
It appears more and more that solid-state chemistry is an overlooked field within the overlooked sub...
<p>Cheminformatics methods form an essential basis for providing analytical scientists with access t...
In our thesis we are going to show the development of a software. This software is intended to all w...
This work provides an introduction to mathematical modeling of molecules and the resulting applicati...
<p>This article coincides with the 40 year anniversary of the first published works devoted to the c...
This article describes the anticipated software learning tool to calculate the isotope pattern for e...
The investigation object is the computer-aided learning system (CALS) on training of the operators o...
An interactive system of programs has been developed to assist in structure elucidation based on mas...
We must admit that within the last years the importance of using computers became more and more obvi...
The analysis of spectroscopic data to solve chemical structures requires practical skills and drills...
Abstract. This paper presents a software package that allows chemists to analyze spectroscopy data u...
In this paper we discuss an approach for two initial topics in Chemistry: atomic structure and perio...
This IR spectral Interpretation Software is an educational program which includes a wide range of ch...
Development of an ‘expert system’ for elucidation of structures of acyclic organic compounds is desc...
In this paper we discuss an approach for two initial topics in Chemistry: atomic structure and perio...
It appears more and more that solid-state chemistry is an overlooked field within the overlooked sub...
<p>Cheminformatics methods form an essential basis for providing analytical scientists with access t...
In our thesis we are going to show the development of a software. This software is intended to all w...
This work provides an introduction to mathematical modeling of molecules and the resulting applicati...
<p>This article coincides with the 40 year anniversary of the first published works devoted to the c...
This article describes the anticipated software learning tool to calculate the isotope pattern for e...
The investigation object is the computer-aided learning system (CALS) on training of the operators o...
An interactive system of programs has been developed to assist in structure elucidation based on mas...
We must admit that within the last years the importance of using computers became more and more obvi...