Retrieve retention indices from NIST
This function scrapes NIST for literature retention indices given CAS numbers as an input.
nist_ri(
query,
from = c("cas", "inchi", "inchikey", "name"),
type = c("kovats", "linear", "alkane", "lee"),
polarity = c("polar", "non-polar"),
temp_prog = c("isothermal", "ramp", "custom"),
cas = NULL,
verbose = TRUE
)query |
character; the search term |
from |
character; type of search term. can be one of |
type |
Retention index type. One of |
polarity |
Column polarity. One of |
temp_prog |
Temperature program. One of |
cas |
deprecated. Use |
verbose |
logical; should a verbose output be printed on the console? |
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:
https://webbook.nist.gov/chemistry/gc-ri/
returns a tibble of literature RIs with the following columns:
CAS is the CAS number
type is the column type, e.g. "capillary"
phase is the stationary phase (column phase)
RI is retention index
length is column length in meters
gas is the carrier gas used
substrate
diameter is the column diameter in mm
thickness is the phase thickness in µm
program. various columns depending on the value of
temp_prog
reference is where this retention index was published
comment. I believe this denotes the database these data
were aggregated from
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.
## Not run:
myRIs <- nist_ri(c("78-70-6", "13474-59-4"), from = "cas", "linear",
"non-polar", "ramp")
## End(Not run)Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.