A constraints generator in structural determination by microcomputer

Fromanteau, Denise L. G.; Gastmans, J. P.; Vestri, Sandra A.; Emerenciano, Vicente de Paulo; Borges, João H. G.

doi:10.1016/0097-8485(93)85016-6

Cited by 18 publications

(24 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, when the SISCONST program [40] was used, the results were higher than the ones of the latter program. The C13MACH program executes simple data matching.…”

Section: Resultsmentioning

confidence: 77%

Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons

Ferreira

Costantin

Rodrigues

et al. 2004

Spectroscopy Letters

View full text Add to dashboard Cite

A procedure is presented that utilizes 1 H NMR for prediction of the skeleton of iridoids. A new program was developed, named H1MACH, that presents a database with 800 data points from the 1 H NMR spectra of iridoids. This program was widely tested for the prediction of the skeleton of 40 compounds and compared with other programs in the expert system SISTEMAT. The results obtained show that H1MACH is very useful for the prediction of the skeleton of iridoids, especially for the iridane skeleton.

show abstract

“…However, when the SISCONST program [40] was used, the results were higher than the ones of the latter program. The C13MACH program executes simple data matching.…”

Section: Resultsmentioning

confidence: 77%

Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons

Ferreira

Costantin

Rodrigues

et al. 2004

Spectroscopy Letters

View full text Add to dashboard Cite

show abstract

“…SISTEMAT may be used for dereplication from 13 C NMR data of mixture . It can also assist elucidation by proposing fragments of known molecules as possible fragments of an unknown molecule . Structure generation by LSD has been successfully guided by SISTEMAT proposals for natural compounds from various classes…”

Section: Structure Elucidation By the Lsd Softwarementioning

confidence: 99%

Computer‐aided Dereplication and Structure Elucidation of Natural Products at the University of Reims

Bakiri

Plainchont

Emerenciano

et al. 2017

Molecular Informatics

View full text Add to dashboard Cite

Natural product chemistry began in Reims, France, in a pharmacognosy research laboratory whose main emphasis was the isolation and identification of bioactive molecules, following the guidelines of chemotaxonomy. The structure elucidation of new compounds of steadily increasing complexity favored the emergence of methodological work in nuclear magnetic resonance. As a result, our group was the first to report the use of proton-detected heteronuclear chemical shift correlation spectra for the computer-assisted structure elucidation of small organic molecules driven by atom proximity relationships and without relying on databases. The early detection of known compounds appeared as a necessity in order to deal more efficiently with complex plant extracts. This goal was reached by an original combination of mixture fractionation by centrifugal partition chromatography, analysis by C NMR, digital data reduction and alignment, hierarchical data clustering, and computer database search.

show abstract

“…The skeleton probability of the substance is computed from the compounds that have a substructure containing at least half of the total carbon number. So, from each chosen compound and for its skeleton, the program calculates the skeleton probability as previously described (25).…”

Section: The Sisconst Programmentioning

confidence: 99%

MONOREG an expert system for structural elucidation of monoterpenes

Ferreira¹,

Rodrigues²,

Emerenciano³

2001

Can. J. Chem.

View full text Add to dashboard Cite

This paper describes a new expert system denominated MONOREG for structural determination of monoterpenes. This system is composed of five programs capable of performing 13 C NMR spectra data analyses and analyses of systematic data from living organisms. At the end of this procedure, it shows the likely skeletons of the compound in question as well as the substructures compatible with the 13 C NMR data. The system was tested on the skeleton elucidation of 40 monoterpenes from a wide variety of structure types and exhibited excellent results in the skeleton prediction process.Résumé : Cet article décrit un nouveau système expert, dénommé MONOREG, utilisé pour la détermination structurale des monoterpènes. Ce système se compose de cinq programmes qui réalisent l'analyse RMN du 13 C d'un composé et utilize aussi des données de systématiques d'organismes vivants. Les squelettes probables sont déterminés ainsi que les sous-structures compatibles avec les données spectrales. Le système a été testé pour l'élucidation de 40 monoterpènes qui appartiennent à divers types de squelettes, et montre d'excellents résultats.Mots clés : monoterpènes, RMN du 13 C, élucidation structurale, analyse assisteé par ordinateur, système expert. Ferreira et al. 1925The MONOREG system MONOREG is a system that performs data analyses of monoterpenes. The idea for this name comes from the Portuguese words monoterpenos (Engl., monoterpenes) and regras (Engl. rules). Basically, this system is composed of five programs: MACRONO, SISCONST, C13MACH, SISOCBOT, Can. ). and REGRAS, which propose, at the end of analysis, a probable skeleton compatible with the entered data. This system is also capable of carrying out analyses of data from MS, however, these data were not inserted in the system. Therefore, they were not evaluated. The programs mentioned above are described below. The MACRONO programThe MACRONO program (22, 23) identifies the common substituent groups present in the natural products, such as acetate, angelate, tiglate. From the 13 C NMR chemical shifts and respective multiplicities of the substance in question, the program searches the database for the most probable substituent groups present in this substance and shows to the user the selected substituent groups together with their average error range of chemical shifts. The average error range is the average deviation calculated from the chemical shifts of the sample in question and then matched with the chemical shifts values stored in the database. Therefore, the smaller the range, the more reliable the result be will.The database especially elaborated for this program contains 161 substituent groups that are frequently encountered in terpenoid compounds. It is essential that the MACRONO program is the first program to be used in the MONOREG

show abstract

A constraints generator in structural determination by microcomputer

Cited by 18 publications

References 27 publications

Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons

Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons

Computer‐aided Dereplication and Structure Elucidation of Natural Products at the University of Reims

MONOREG an expert system for structural elucidation of monoterpenes

Contact Info

Product

Resources

About

A constraints generator in structural determination by microcomputer

Cited by 18 publications

References 27 publications

Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons

Application of a New Program, H1MACH, for Prediction of Iridoid Skeletons

Computer‐aided Dereplication and Structure Elucidation of Natural Products at the University of Reims

MONOREG  an expert system for structural elucidation of monoterpenes

Contact Info

Product

Resources

About

MONOREG an expert system for structural elucidation of monoterpenes