Retrieve retention indices from NISTSource:
This function scrapes NIST for literature retention indices
given a query or vector of queries as input. The query can be a cas
number, IUPAC name, or International Chemical Identifier (
according to the value of the
from argument. Retention indices are
stored in tables by
polarity and temperature program
temp_prog). The function can take multiple arguments for these
parameters and will return any retention times matching the specified
criteria in a single table.
If a non-cas query is provided, the function will try to resolve the query
by searching the NIST WebBook for a corresponding CAS number. If
from == "name", phonetic spellings of Greek stereo-descriptors
(e.g. "alpha", "beta", "gamma") will be automatically
converted to the corresponding letters to match the form used by NIST. If
a CAS number is found, it will be returned in a
tibble with the
corresponding information from the NIST retention index database.
character; the search term
character; type of search term. can be one of
"cas". Using an identifier is preferred to
NAis returned in the event of multiple matches to a query. Using an identifier other than a CAS number will cause this function to run slower as CAS numbers are used as internal identifiers by NIST.
Retention index type:
"lee". See details for more.
"non-polar"to get RIs calculated for polar or non-polar columns.
logical; should a verbose output be printed on the console?
returns a tibble of literature RIs with the following columns:
queryis the query provided to the NIST server
casis the CAS number or unique record identified used by NIST
RIis retention index
typeis the type of RI (e.g. "kovats", "linear", "alkane", or "lee")
polarityis the polarity of the column (either "polar" or "non-polar")
temp_progis the type of temperature program (e.g. "isothermal", "ramp", or "custom")
columnis the column type, e.g. "capillary"
phaseis the stationary phase (column phase)
lengthis column length in meters
gasis the carrier gas used
diameteris the column diameter in mm
thicknessis the phase thickness in µm
program. various columns depending on the value of
referenceis where this retention index was published
comment. I believe this denotes the database these data were aggregated from
The types of retention indices included in NIST include Kovats
"kovats"), Van den Dool and Kratz (
"linear"), normal alkane
"alkane"), and Lee (
"lee"). Details about how these are
calculated are available on the NIST website:
Copyright for NIST Standard Reference Data is governed by the Standard Reference Data Act, https://www.nist.gov/srd/public-law.
NIST Mass Spectrometry Data Center, William E. Wallace, director, "Retention Indices" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Eds. P.J. Linstrom and W.G. Mallard, National Institute of Standards and Technology, Gaithersburg MD, 20899, doi:10.18434/T4D303 .