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Name

tabpp - Poynter-Pickett spectral line catalogue manipulator

Synopsis

tabpp species=s1,s2... mode= [parameter=value]

Description

tabpp manipulates the Poynter-Pickett catalogue of Submillimeter, Millimeter, and Microwave spectral lines in the frequency range between 0 and 10000 Ghz (i.e. wavelengths longer then 30 um). The catalogue can be used as a planning guide or as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment.

The catalogue has been constructed by using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances. Future versions of this catalogue will add more atoms and molecules and update the present listing (331 species) as new data appear.

Parameters

The following parameters are recognized in any order if the keyword is also given:
species=
Species to check for. The default is all. To get a listing of all valid (known) species in the catalogue, try the shorthand command " tabpp all species name | more ". Species examples: H-atom, D-atom, OH, C-13-O, HNO3, HCOOD, O2, HOCl, NNH+. Note names are case sensitive.
mode=
Output mode. Either the species can be listed, or the spectral lines. Minimum match applies. No default.
col=
Columns to print out. In lines mode (see previous) you can choose any of freq, err, lgint, dr, elow, gup, tag, qnform, qn1, qn2, or choose all. In species mode any of tag, name, nline, qlog, version, or all. In lines mode, you can also print out any of the species columns. ** Note ** Currently selection by column names is not active. In lines mode you can either choose all, or something else, in which case a shorter version with freq, err, lgint, dr, elow, gup, tag, will be output, with the name and computed mu2 in the last two columns.
freq=
Frequency range to select. Two numbers are required, with an optional third character string specifying the frequency units given and requested (the catalogue’s numbers are listed in Mhz, and this is the default). Note that if the units of freq are changed, so will be units of err and lgint. We only support MHz, GHz and THz (case insensitive). See example below.
cutoff=
Lower line intensity cutoff applied to the output. Any LGINT’s smaller than the cutoff, will not be printed. Default: all will be printed.
select=
A comma separated list of numerical comparisons expressions that are logically AND’ed. Each expression much be of the form a OPER b, where OPER is any of "<", "<=", ">", ">=", "==", "!=", and a and b are nemoinp(3NEMO) expressions that may also contain references to the column names if they are preceded by a "%" symbol. Example: 
            select="sqrt(%Rad) < %lum**2/(%D_0 + %R_0)"
fmt=
**not implemented**
tab=
Table name, in which output is gathered. Default: terminal. Not implemented
dir=
Up to three string can be given, separated with comma’s. The first one is the name of the unix directory where the catalogue is located. If none is provided, the environment variable $PP_DIR is tried, or the local directory, if all else fails. The second string is the (C) format specification how the species filesname are constructed (default is c%s.cat.Z, where %s is the 6 digit species identification TAG). The third string is the filename of the species-directory filename. It defaults to catdir.cat. It is not advised to use this keyword, as tabpp should have been setup properly.

Note: the old pre-1994 catalog will need c%s.ed4.gz and catdir.ed4. The maryland version needs TAB_PP set to /lma/spectra.

Examples

The following command lists all species present in the catalogue 
    % tabpp species=all mode=species col=name | more
or shorthand, since these are the first three program keywords:
    % tabpp all species name | more
this can be followed up by a frequency search of a few species: 
    % tabpp species=HCOOH,HOCL mode=lines col=mu2 freq=80,115,ghz | more
  or shorthand:
    % tabpp HCOOH,HOCL lines name,freq,err 80,115,ghz | more

Format

The line catalogue files are in the Footran format: 
 FREQ,  ERR,  LGINT,DR, ELOW,  GUP,TAG,QNFORM, QN1, QN2
(F13.4, F8.4, F8.4, I2, F10.4, I3, I7, I4,     6I2, 6I2, 1X)
FREQ    frequency of line (by default in Mhz, but you can change it)
ERR    estimated or experimental error in FREQ
LGINT    base 10 logarithm of the integrated intensity 
DR    degree of freedom in the rotatational partition function
ELO    lower state energy relative to ground state
GUP    upper state degeneracy
TAG    species tag or molecular identifier. Negative means laboratory freq.
QNFMT    identifies format of the quantum numbers in QN
QN’    quantum numbers of the upper state coded according to ANFMT
QN’’    quantum numbers of the lower state 

The species-directory file is in the Footran format:

TAG,    NAME, NLINE, QLOG,  VERSION
(I6,1X, A14,  I5,    7F7.4, I2)

A special column name, mu2 identifies the electric dipole matrix, which can be printed out too. It’s units are Debye**2 


TAG    species tag number in format WWWWXXXX, WWW=weight, XXX=ordinal
NAME    ASCII name for the species
NLINE    number of lines for this species
QLOG    log10 of the partition function for 300, 225, 150, 75, 37.5, 18.75, 9.375
K
VERSION    version number of this species

Units


freq    MHz         (optionally GHz, THz; see freq= keyword)
err    MHz          (optionally GHz, THz)
lgint    nm^2.Mhz      (optionally nm^2.GHz, nm^2.THz)
elow    cm^-1
qlog    ...
mu2    Debye^2         (computed from other quantities)

Timing

The full catalogue of 206 species contains 20Mb of compressed ascii data, and hence browsing through the whole catalogue will take time. For example, to find ALL lines between 80 and 81 Ghz, we could issue the following commands: 
    % time tabpp all lines mu2 80,81,Ghz > log1
    2092.020u 118.850s 40:33.46 90.8% 0+116k 2300+29io 2248pf+0w
whereas using the (slow) select= keyword took much longer: 
    % time tabpp all lines mu2 select="%freq < 81000,%freq > 80000" > log2

See Also

awk(1) , grep(1v) , tablovas(1NEMO)

JPL Molecular Spectroscopy: http://spec.jpl.nasa.gov/

The Fitting and Prediction of Vibration-Rotation Spectra with Spin Interactions, H. M. Pickett. J. Molec. Spectroscopy 148, 371-377 (1991).

Submillimeter, Millimeter, and Microwave Spectral Line Catalogue, R.L. Poynter and H.M. Pickett. Applied Optics 24, 2335-2240 (1985). This catalogue is also available from these authors as a magnetic tape recorded in card images and as a set of microfishe records, or from anonymous ftp ftp://spec.jpl.nasa.gov:/pub/catalog/.

Molecular collision rates for line radiative transfer: http://www.strw.leidenuniv.nl/~moldata/

Anderson, Herbst and De Lucia’s list for methanol lines (unknown ref)

Atomic Data for Astrophysics: http://www.pa.uky.edu/~verner/atom.html

Table of Isotopes: http://isotopes.lbl.gov/isotopes/toi.html

Chemical MIME draft: http://www.ch.ic.ac.uk/chemime2.html

Infrared Line Lists: http://www.mpe.mpg.de/www_ir/ISO/linelists/

http://www.splatalogue.net/

http://www.astro.uni-koeln.de/cdms/

https://astroquery.readthedocs.io/en/latest/atomic/atomic.html

https://astroquery.readthedocs.io/en/latest/nist/nist.html

Environment


PP_DIR                 Home directory of the catalogue

Files


$PP_DIR               home directory of the catalogue (e.g. $MIRCAT/jplcat or
$NEMODAT/jplcat)
catdir.cat            species data for the new (>1994) edition
cWWWXXX.cat.gz           XXXth (gzip compressed) line data for a species with
mol.weight WWW
catdir.ed4           species data for the old 4th edition
cWWWXXX.ed4.Z        XXXth (compressed) line data for a species with mol.weight
WWW
src/scripts/get_jplcatalog    script to install the catalog via SMA

Bugs

Cannot search for isotopes yet - this complicates the search, since HCN may appear as HCN, HCN-15 in the PP catalogue. The Lovas catalogue seems to use a different isotope notation, e.g. HC15N, where it can also be confused with multiplicities, e.g. HC9N (here they mean 9 C’s on a row).

Author

Peter Teuben

History


29-feb-92    V1.0 Created - data has 206 species             PJT
24-mar-92    V1.1 compute mu^2 to appease lgm/joe     PJT
3-oct-92    V1.2 implemented select=     PJT
18-jan-95    V1.3 made it work for the new 1994 edition of PP_DIR=/lyra/pp
11-sep-95    V1.3a new unofficial edition, now 228 species
    22 new species: SiC, SiC-v1, SiC-13, HCP, DCP, CH3OCH3, HCCNC,
      HCCNC-v7, HCCNC-v6, CCS, C-13CCS, CC-13S, CCS-34, 
      CH3OCHO-A, CH3OCHO-E, OS-34-O, HC6, HOBr-79, HOBr-81, HC7N, HC9N, HC11N
    corrected spelling error H2C-13-S
9-oct-95    V1.3b updated, now 272 species / 1041209 lines
15-may-98    V1.4 merged two diverged versions, now 331 species / 1747809 lines
17-aug-05    [miriad $MIRCAT/jplcat resurrected] 338 species / 2209176 lines    PJT
17-jul-11    V1.5 fixed strcpy for more modern gcc compilers    PJT
22-sep-14       default for $NEMODAT/jplcat

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