A carbon‐13 nuclear magnetic resonance spectral data base and search system

Dalrymple, David L.; Wilkins, Charles L.; Milne, G. W. A.; Heller, Stephen R.

doi:10.1002/mrc.1270111102

Cited by 24 publications

(6 citation statements)

References 8 publications

(1 reference statement)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Programs are written in PASCAL, with the exception of a few subroutines; a Wiswesser line notation/connectivity tion System (CIS; 1982 version) and contained some 6200 spectra of 5800 different compounds. The original data base, coded in Bremser exchange format [7], was transformed and reorganised, resulting in B-tree-structured and indexed sequential subfiles [ 151. An important adaptation was the removal of redundant shift values; the original data base contained multiple shift values of equal magnitude, obviously referring to the same peak.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

An automated library search system for 13C-n.m.r. spectra based on the reproducibility of chemical shifts

Bally

Krimpen

Cleij

et al. 1984

Analytica Chimica Acta

View full text Add to dashboard Cite

SUMMARYA library search system for 13C-n.m.r. spectra, based on a statistical description of the reproducibility of chemical shifts, is presented. A similarity index in the form of a significance probability (P-value) is developed from a previously introduced general concept. The applied data base of some 6000 spectra originates from the NIH-EPA Chemical Information System (CIS). The reproducibility model and the retrieval system are developed on a CDC Cyber 175 computer, with PASCAL as the programming language. The performance of the system is evaluated by using recall/reliability and confusion/ recall plots. In a tentative comparison with the Clerc search method (included in the CIS package), the Utrecht *fC-n.m.r. reproducibility-based retrieval system shows a better identification performance. The system is adaptable for use on a microcomputer.In recent years, several systems have been proposed for computer-aided library search of 13C-n.m.r. spectra, aiming at the identification of organic compounds and based on various coding and comparison algorithms [l-13]. Collections of several thousands of spectra, from different sources (i.e., recorded on different instruments, under various experimental conditions) are usually applied as data bases. Such data bases, which are often commercially available, generally suffer from poor interlaboratory reproducibility of the spectral data involved. In a previous paper [14], a new similarity index for "straightforward" library search methods was introduced, primarily for application to this type of data base. The main object of straightforward search methods is to retrieve the reference data (if available) of the unknown compound. This contrasts with "interpretative" methods, which aim principally at retrieving data of compounds similar in structure to the unknown. The proposed index has the form of a significance probability and is developed from a statistical model of the reproducibility of the quantities used for the comparison of unknown and reference data. Defined in general terms, this index is applicable to different types of analytical data, provided that the variables used to characterize unknown and reference spectra (feature quantities) are continuous in nature. In 13C!-n.m.r. spectra, the chemical shift and the peak intensity are such variables, in contrast to multiplicities. When a large multisource data base such as the CIS collection is used, how-

show abstract

Section: Methodsmentioning

confidence: 99%

“…The C13RR system was compared with the CIS/Clerc CNMR search system [2,7] with regard to the relative behaviour of the comparison index. (A recall/reliability plot of the Clerc system is not feasible, because of the nature of the applied matching criterion.)…”

Section: Evaluation Of the C13rr Systemmentioning

confidence: 99%

An automated library search system for 13C-n.m.r. spectra based on the reproducibility of chemical shifts

Bally

Krimpen

Cleij

et al. 1984

Analytica Chimica Acta

View full text Add to dashboard Cite

show abstract

“…It is accompanied by smaller files of carbon-13 nuclear magnetic resonance (NMR) data, containing about 10,000 spectra (8) and infrared spectral data. The infrared spectral data system, and there is also a pilot version of a data base of nucleic acid sequences.…”

Section: Structure Of Cismentioning

confidence: 99%

Environmental Uses of the NIH-EPA Chemical Information System

Milne

Fisk

Heller

et al. 1982

Science

Self Cite

View full text Add to dashboard Cite

A publicly accessible computer system for chemical information has been developed jointly by a number of agencies of the U.S. government. The system contains spectroscopic, crystallographic, toxicological, and regulatory data for more than 200,000 chemicals. The entire data base may be searched for a particular chemical structure or substructure, whose properties may then be retrieved. Alternatively, searching with numeric properties data is possible, permitting the identification of chemicals. Access is by local telephone call, and the system is used on a fee-for-service basis by organizations in over 20 countries. An important application of the system is to problems of chemical pollution.

show abstract

“…There are a number of ways to search the CIS Unified Database. 11 The main ones are (1) name/fragment name search (NPROBE), (2) nucleus/ring search (RPROBE), (3) fragment search (FPROBE), (4) structure code search (SPROBE), (5) molecular weight, molecular formula, partial formula, (6) total atom-by-atom, bond-by-bond search (SU-BSS), and (7) total or full structure search (IDENT).…”

Section: Linking Numeric Databases Through Chemical Structuresmentioning

confidence: 99%

The chemical information system and spectral databases

Heller¹

1985

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

From 1970 to 1984, the U.S. Government cooperated with various organizations in the support of the development, maintenance, and distribution of a computer-based chemical information system of spectral and other numeric databases, known as the NIH/EPA Chemical Information System (CIS). This presentation discusses the history of the project and related activities in the area of numeric database activities and summarizes the current state of the project.

show abstract

A carbon‐13 nuclear magnetic resonance spectral data base and search system

Cited by 24 publications

References 8 publications

An automated library search system for 13C-n.m.r. spectra based on the reproducibility of chemical shifts

An automated library search system for 13C-n.m.r. spectra based on the reproducibility of chemical shifts

Environmental Uses of the NIH-EPA Chemical Information System

The chemical information system and spectral databases

Contact Info

Product

Resources

About