NIST 17 Gas Chromatography (GC) Library with Search Software 2017
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A library of 99,400 chemical compounds analyzed by gas chromatography, including 404,045 GC method and retention index citations from literature. Supersedes the 2014 version.
Main capabilities:
- Search for compoundsbased on name, synonym, CAS number, chemical formula, elements present, fragment name, or retention index range. It also supports structure similarity search to locate related compounds similar in structure to given compound in the database (or imported .MOL chemical structure file), sorted by degree of similarity each with displayed structure. The search results for individual hits can be constrained by 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).
- View information on a compound, such as name, synonyms, formula, and MW, along with a list of GC methods previously used to analyze that compound (GC column type, GC method conditions, measured retention index (RI), and literature citation with paper title).
- Predict retention indices (RI)from the cited values of the given compound or structurally related compounds in the database. Both experimentaly measured RI values and those estimated based purely on structure are provided. The software can also predict retention indices from an unknown imported chemical structure (.MOL file, which requires having an external structure drawing program).