Chromatographic Database
Melvina Kryder
Chromatographic Database, previously a print publication, is now a free, online database. To begin using the database, a one-time registration is required. Also, after log in, Terms of Use must be agreed to before proceeding to the data.
The identification of the chromatographic column by brand name is furnished for information purposes to indicate the market availability of the column that corresponds to the USP description. A listing does not imply approval, endorsement, or certification of a particular brand or product, nor does the omission of a particular brand or product indicate that the article was judged to be unsatisfactory or inadequate.
The list of brand names is not comprehensive. It was compiled from information in supplier or manufacturer catalogs or Web sites, and from information provided in correspondence from manufacturers; the accuracy of the information from these sources cannot be guaranteed. Suggestions and corrections to this list can be sent to col...@usp.org.
The inclusion of a column or support in respect to which patent or trademark rights may exist shall not be deemed, and is not intended as, a grant of, or authority to exercise, any right or privilege protected by such patent or trademark. All such rights and privileges are vested in the patent or trademark owner, and no other person may exercise the same without express permission, authority, or license secured from such patent or trademark owner.
The following information is provided as an aid in the validation of mathematical models used in quantitation with chromatographic data. This data may also be useful in characterizing chromatographic data system functionality and for teaching or training purposes to demonstrate chromatographic quantitation models. Data are provided in individual files that are packaged together in grouped zip files. Simulated chromatograms are provided as x,y text files and as corresponding *.cdf files. Data sets were generated mathematically using a Gaussian peak shape model, and peak areas are known exactly. The individual files are designated as "calibrants" or as "samples." Not all components are present in all separations; however, the first component is present in all data sets to permit its use in internal standard calculations. The components in data sets designated as "calibrants" are fully resolved. Some of the components in data sets designated as "samples" may partially co-elute. Quantity information and graphical representations (i.e., chromatograms) are provided in the included documentation. The simulations incorporate the following qualities:
"Calibration" and "sample" simulation data can be imported into chromatographic data systems to demonstrate the quantitation algorithms of the software. The data may be useful in evaluating how baselines should be set for unresolved components and for drifting or noisy data (i.e., valley-to-valley vs drop vertical, skimmed rider, full peak deconvolution, etc). The effect of baseline subtraction can also be evaluated.
The Visual Basic program used to generate these data is provided to permit creation of additional data sets. Values entered for relative responses correspond to peak areas in the simulated chromatograms, using the Gaussian peak model. The exponentially modified Gaussian peak model is provided for qualitative use, and may be useful in graphical demonstration of nonideal chromatographic behavior. The program permits the addition of multiple contributions to the simulated data including noise and baseline effects, which may be useful in evaluating baseline algorithms for chromatographic data systems.
This software and data were developed at the National Institute of Standards and Technology by employees of the Federal Government in the course of their official duties. Pursuant to title 17 Section 105 of the United States Code this information is not subject to copyright protection and is in the public domain. Each of these packages is an experimental system. NIST assumes no responsibility whatsoever for its use by other parties, and makes no guarantees, expressed or implied, about its quality, reliability, or any other characteristic. We would appreciate acknowledgement if the software is used.
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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 Kovts 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.
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