Development of a database of gas chromatographic retention properties of organic compounds

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Abstract

A comprehensive database of gas chromatographic retention properties of chemical compounds has been developed using multiple literature sources. The National Institute of Standards and Technology (NIST) database of retention data for non-polar and polar stationary phases currently contains 292,924 data records for 42,888 compounds. The database includes data for Kováts indices, linear indices, Lee indices, retention times and retention volumes. The first release of this database for non-polar stationary phases is available with NIST/US Environmental Protection Agency (EPA)/National Institutes of Health (NIH) Mass Spectral Database (June 2005) and through the internet (NIST Chemistry WebBook). The paper describes the database and the process by which it has been compiled. The format of data presentation and the quality control procedures are described. Data sources of gas chromatographic retention data are also discussed.

Section snippets

Background

Gas chromatography/mass spectrometry (GC/MS) is a widely used method for the identification of organic compounds in complex mixtures. Identification is typically carried out by matching measured spectra with the spectra in a reference library. Mass spectral reference libraries have been developed over many years. In contrast, there are practically no comprehensive libraries of retention indices for chemical compounds. The reliability of GC/MS identification is substantially increased by the use

Development of database of retention properties of chemical compounds

The database of retention properties contains four main elements: a bibliographic database, the gas chromatography retention data, a library of chemical compound names and the data entry system. The library of chemical names includes a very large set of common names as well as the systematic names and chemical structures. This allows the literature data to be associated with the correct chemical even when different names for the same chemical compound can be found in literature. The entry

Data distributions and quality control

A majority of the compounds (53%) in the collection have just one measurement, limiting quality control by comparison of replicate measurements. On the other hand 50% of the measurements belong to only 2.4% of the compounds, all of which have more than 46 replicates. For example, benzene and α-phellandrene are among the most commonly reported compounds. The current database contains 545 data points for benzene and 630 data points for α-phellandrene. Numbers of compounds having different numbers

The first release of NIST database of gas chromatographic properties

Currently the NIST GCRID contains 292,924 data records (I, tR and VR values) for 42,888 distinct chemical compounds taken from the original sources published during 1958–2005. The database contains approximately 210,000 data records of experimental retention data for non-polar stationary phases (Table 4). The rest of data represents data obtained for the polar phase (about 73,000 data points for 10,000 compounds). The dataset for polar phase overlaps approximately on 80–85% with dataset for

Summary

  • (1)

    A large collection of gas phase chromatographic retention data containing over 7000 data sources was created. The database contains over 292,924 records with retention data for over 42,888 chemical compounds for non-polar (mostly methylsilicone) and polar (polyethylene glycol) stationary phases.

  • (2)

    A database for digital storage of retention properties of chemical compounds and to aid in the identification process was developed. The record structure (format) of retention data presentation and the

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    Disclaimer: The views and conclusions contained in this paper are those of the authors and should not be interpreted as presenting the official policies or position, either expressed or implied, of the National Institute of Standards and Technology or the US Government unless so designated by other authorized documents. Citation of manufacturer's or trade names does not constitute an official endorsement or approval of the use thereof. The US Government has certain rights in copyright of this material.

    1

    On leave from the Chemical Research Institute, St. Petersburg State University, St. Petersburg, Russia.

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