2022-02-24T13:25:12Z
500
Splatalogue CASA SLAP2
This is a rendering of the `CASA Offline Splatalogue`_ in
a draft SLAP2 service, mainly intended to enable verification of the
standard.
This is not recommended for production yet. In particular, many
InChIs are known wrong, and we have skipped several hundred lines
because we did have no InChIs for their species at all.
.. _CASA Offline Splatalogue: https://safe.nrao.edu/wiki/bin/view/ALMA/CASA_Offline_Splat_list
spectral-line-identification
atomic-physics
molecular-physics
Brogan, C.; Remijan, A. J.; Markwick-Kemper, A.
2007AAS...21113211R
Research
Catalog
Radio
Millimeter
Infrared
nrao_formula: species
{}
# we identify species by their formula. That's not
# foolproof but good enough for this particular application.
with open(
rd.getAbsPath("res/species-key.txt"),
encoding="utf-8") as src:
for ln in src:
try:
formula, human, _, inchi, inchiKey, molw =\
ln.split("\t")
# if you ever add to the following code, go use
# a proper inchi parser.
if '/q+1' in inchi:
charge = 1
elif '/q-1' in inchi:
charge = -1
else:
charge = 0
KNOWN_SPECIES[formula
] = human, inchi, inchiKey, molw, charge
except ValueError:
raise Exception(f"Bad species-key: {ln}")
@commmon_name, @inchi, @inchikey, @molweight, @charge =\
KNOWN_SPECIES[@species]
"src"
{
"CDMS": "bibcode:2005JMoSt.742..215M",
"JPL": "bibcode:1998JQSRT..60..883P",
"SLAIM":
"https://physics.nist.gov/cgi-bin/micro/table5/start.pl",
}
10**float(@log_einstein_a)
@inchi
@inchikey
@charge
"CASA "+@species+" "+@quantnr
float(@e_lower)*BOLTZMANN_K
"See quantnr"
@src
@molweight
@chem_name
float(@e_upper)*BOLTZMANN_K
"See quantnr"
LIGHT_C/(float(@restfreq)*1e9)
Per-species metadata for the CASA lines.
The molecule specification consists of whitespace-separated atoms or
connections in arbitrary order. An atom is ``[isotope]Atom[charge]``,
where isotope is a number and charge a number of + or -. A connection is
index(-=#)index, where index enumerates the atom, 1-based and -,=,# is a
single, double, or triple bond.
Examples::
H 1-2 H
H H O 1-3 2-3
H 1-2 C 2#3 C 3-4 C H H H 4-5 4-6 4-7
@inchiKey
@molw
@formula
'atom' if len(@dachs.split())==1 else 'molecule'
casa species
Search for species reflected in this resource
here.
casa lines
These are spectral lines from the
splatalogue that come with casa
observation/astrophysical
MAXREC=1
ignored
q/lines
row = self.getFirstVOTableRow()
self.assertAlmostEqual(row["upper_level_energy"], 2.05957038855324e-20)
self.assertAlmostEqual(row["einsteina"], 2.9360266952510552e-12)
self.assertEqual(row["line_title"], "CASA H213CO 26(5,21)-26(5,22)")
self.assertEqual(row["reference_uri"], 'bibcode:2005JMoSt.742..215M')
sp/species
rows = self.getVOTableRows()
self.assertTrue({
r['stoichiometric_formula'] for r in rows} >=
{'ND3', 'NH2D', 'NHD2'},
f"Hu? Got back {rows}")