Add to ORKGInformation about the unknown chemical structure of an organic compound can be obtained by comparing the infrared spectrum with the spectra of a spectral library. The resulting hitlist contains compounds exhibiting the most similar spectra. A method based on the maximum common substructure concept has been developed for an automatic extraction of common structural features from the hitlist structures. A set of substructures is derived that are characteristic for the query structure. Results can be used as structural restrictions in isomer generation
The derivation of structural characteristics of a compound of unknown structure from its spectral da...
The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chem...
A method is described for feature selection from infrared spectra, intended for identification of or...
A method based on the determination of maximum common substructures is applied for the generation of...
Comparing the infrared spectrum of a compound whose chemical structure is unknown with the spectra o...
Hitlists from spectral similarity searches with IR spectra are used to generate lists of substructur...
A library-search procedure that identifies structural features of an unknown compound from its elect...
Structures of a variety of compounds isolated in reactions and elucidated with the help of spectral ...
Abstract. Two important tasks in computer–aided structure elucidation are the generation of candidat...
Abstract: In this paper, a new approach of finding sub-structures in chemical compounds by searching...
We introduce a method for finding a characteristic substructure for a set of molecular structures. D...
We introduce a method for finding a characteristic substructure for a set of molecular structures. D...
AbstractSoftware to interpret tandem mass spectra, entitled Method for Analyzing Patterns in Spectra...
Organic chemical structures are represented by binary vectors that contain information about presenc...
The identification of unknown compounds based on GC/EI-MS spectrum and structure generation techniqu...
The derivation of structural characteristics of a compound of unknown structure from its spectral da...
The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chem...
A method is described for feature selection from infrared spectra, intended for identification of or...
A method based on the determination of maximum common substructures is applied for the generation of...
Comparing the infrared spectrum of a compound whose chemical structure is unknown with the spectra o...
Hitlists from spectral similarity searches with IR spectra are used to generate lists of substructur...
A library-search procedure that identifies structural features of an unknown compound from its elect...
Structures of a variety of compounds isolated in reactions and elucidated with the help of spectral ...
Abstract. Two important tasks in computer–aided structure elucidation are the generation of candidat...
Abstract: In this paper, a new approach of finding sub-structures in chemical compounds by searching...
We introduce a method for finding a characteristic substructure for a set of molecular structures. D...
We introduce a method for finding a characteristic substructure for a set of molecular structures. D...
AbstractSoftware to interpret tandem mass spectra, entitled Method for Analyzing Patterns in Spectra...
Organic chemical structures are represented by binary vectors that contain information about presenc...
The identification of unknown compounds based on GC/EI-MS spectrum and structure generation techniqu...
The derivation of structural characteristics of a compound of unknown structure from its spectral da...
The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chem...
A method is described for feature selection from infrared spectra, intended for identification of or...