NIST GC Library with Retention Indices

Figure: screenshot of browsing the NIST GC database using included search program (larger screenshots are below)

Highlights

• Database contains 44,008 compounds common in GC analysis. Each has a name, synonyms, chemical formal, chemical structure diagram, ID/CAS number, and GC retention index data.
• 293,247 retention index values (approximately 6.7 values per compound), each with corresponding GC column type/conditions and cited literature.
• Included search program to search, browse, and view the database (screenshot).
• The database and search program are a subset of the renowned NIST 08 (NIST/EPA/EPH) Mass Spectral Library. It differs in that it contains only the GC information (no MS information) and is under one-fifth the cost.

Database Description

The NIST Retention Index Database provides retention index data and gas chromatographic conditions for 44,008 compounds on polar and non-polar stationary phase used with packed and open tubular columns.

The Database contains a total of 293,247 citations (retention index values and GC methods). Each citation contains the complete bibliographical information and title of the research paper it was taken from. Details of the gas chromatographic method used to obtain the retention index are also provided. If a compound is in the NIST/EPA/NIH Mass Spectral Database (NIST08), it is so noted in the text information provided about the compound. There are 21,940 such compounds.

Many of the compounds are indexed by multiple names (Synonyms). All the compounds are indexed by elemental composition (Formula), nominal mass (MW), Chemical Abstracts Services registry number (CAS#), and a sequence number corresponding to their position in the NIST Retention Index Database (ID#).

In addition, estimated non-polar retention index (n-alkane series) values, based on structure, are provided for each compound.

Search Program Description

A search program (nistmsri.exe) is included for browsing, searching, and viewing the database (screenshots below).

Data can be retrieved through an incremental name search, a CAS# search, a MW search, a formula search, or a structure search. In addition, the database can be searched by multiple variables that can be used to constrain the above-mentioned searches. A search can be performed over a molecular weight (nominal mass) range. A search can be constrained to the elements present and/or the number of each element present. Searches can be constrained for name fragments present in the main database name and in the synonym list.

The search results for individual hits can also be constrained according to column type (packed or capillary), stationary-phase type (polar or non-polar), GC temperature conditions (isothermal or temperature programmed), and/or retention index type (Lee or Kovats).

The program has three tab-activated windows, each window having its own specific functions: Names Window (where searches by compound name (main database name) or synonym are carried out); Other Search Window (which is used for Formula, CAS#, MW, or the Sequential Method searches); and the Structure Search Window (where a list of compounds is produced that have a similar structure to a submitted structure).

The general features of all windows are described in more detail in the program help file.

Screenshots / Examples

The following screenshots illustrate basic usage of the search program. The program contains three tabs at the bottom for selecting different modes of searching and browsing. Each tab has multiple panels to display data.

Specifications

• 44,008 compounds, each with name, synonyms, chemical formal, chemical structure diagram, number (e.g. CAS)
• 293,247 retention index values

Quality / Source

The NIST GC Database was developed by the same people at the National Instruments of Standards and Technology (NIST) who brought you the NIST 08 (NIST/EPA/EPH) Mass Spectral Library. Most index values were abstracted from the open literature and then compared to replicate values (average of 10 per compound) and estimates to find and remove errors.

System Requirements

The NIST GC Retention Index Search Program requires Windows XP SP2, Vista, or later.

Which GC datasystem you have does not matter. Unlike the full NIST 08 database, the NIST GC library software does not need to interface to GC data systems (e.g. ChemStation, Xcalibur, Saturn, etc.).

The database and software use 180 MB of disk space.

Demo

There is no demo of the NIST GC library itself. However, you may instead try out the demo of the full NIST MS (plus GC) library. The NIST GC library is a subset of the database and search software in the full NIST MS library--it contains only the GC parts as shown in the above screenshots and only contains compounds with GC retention indices. Furthermore, the demo version contains a much smaller database than the full version. Therefore, the demo is only intended to provide a general idea of the user interface and operation.

Package Contents

• Package consists of one CD containing the installer for the database and software program. The documentation is included on the CD and contains a Windows help file.

Ordering Information

Part No.	Description	UOM	est wt.	Quantity In Stock	Price	Quantity to order
641010GC	NIST GC Database 2008	EA	0	0(#)	$380.00(*B)
(*_) Marked parts have bulk quantity discount pricing: Discount code 'B' -- 3 or more: 5% off; 10 or more: 7% off.
(#) Standard lead-time for out-of-stock items is approximately two weeks.
Ordering information. International (non-US) prices available through your local dealer.

Related product: See also the NIST MS Database if you need a library containing both GC and MS information (not just GC).

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