radis / hitemp

Automatically download & parse HITEMP line lists to a Pandas DataFrame

hitemp

Automatically download & parse the latest HITEMP line lists to a Pandas DataFrame:

• A local cache is created for fast retrieval.
• Available molecules : CH4, CO, N2O, NO, NO2, OH.
• Not available yet: CO2, H2O.

Install:

pip install hitemp

Use:

import hitemp
df = hitemp.fetch("OH")

Then use Pandas to explore the database:

>>> print(df.columns)
Index(['id', 'iso', 'wav', 'int', 'A', 'airbrd', 'selbrd', 'El', 'Tdpair',
       'Pshft', 'globu', 'globl', 'locu', 'locl', 'ierr', 'iref', 'lmix', 'gp',
       'gpp'],
      dtype='object')
>>> print(df[(df.wav >= 3500) & (df.wav <= 4500)]
       id  iso          wav           int  ...          iref  lmix     gp    gpp
14828  13    1  3500.146273  1.640000e-81  ...   6 5 2 1 1 0         20.0   24.0
14829  13    1  3500.297514  1.140000e-79  ...   6 5 2 1 1 0          8.0    4.0
14830  13    1  3500.355242  1.140000e-79  ...   6 5 2 1 1 0          8.0    4.0
14831  13    1  3501.004093  1.244000e-39  ...   6 5 2 1 1 0         44.0   40.0
14832  13    1  3501.122970  8.624000e-82  ...   6 5 2 1 1 0         36.0   32.0
   ..  ...          ...           ...  ...           ...   ...    ...    ...
17214  13    1  4496.516599  1.104000e-72  ...   6 5 2 1 1 0        100.0  100.0
17215  13    1  4497.231675  4.559000e-78  ...   6 5 2 1 1 0        144.0  144.0
17216  13    1  4497.606660  2.283000e-83  ...   6 5 2 1 1 0        176.0  176.0
17217  13    1  4497.990947  8.971000e-71  ...   6 5 2 1 1 0         72.0   72.0
17218  13    1  4499.552570  3.759000e-64  ...   6 5 2 1 1 0        132.0  128.0

[2391 rows x 19 columns]

Get only specific isotope, or wavenumber range (the whole database is still downloaded on the first call):

df = hitemp.fetch("OH", isotope='1,2,3', load_wavenum_min=3500, load_wavenum_max=4500)

References

Cite the HITEMP database (see the HITRAN website for up-to-date references !)

[1] L. S. Rothman, I. E. Gordon, R. J. Barber, H. Dothe, R. R. Gamache, A. Goldman, V. Perevalov, S. A. Tashkun, J. Tennyson, "HITEMP, the high-temperature molecular spectroscopic database", J. Quant. Spectrosc. Radiat. Transfer 111, 2139-2150 (2010).

[2] L. S. Rothman, R. B. Wattson, R. R. Gamache, J. Schroeder, A. McCann, "HITRAN, HAWKS and HITEMP: High-Temperature Molecular Database", Proc. SPIE, Atmospheric Propogation and Remote Sensing IV 2471, 105-111 (1995).

[3] R. J. Hargreaves, I. E. Gordon, L. S. Rothman, S. A. Tashkun, V. I. Perevalov, S. N. Yurchenko, J. Tennyson, H. S. P. Müller, "Spectroscopic line parameters of NO, NO2, and N2O for the HITEMP database", J. Quant. Spectrosc. Radiat. Transfer 232, 35-53 (2019).

[4] R. J. Hargreaves, I. E. Gordon, M. Rey, A. V. Nikitin, V. G. Tyuterev, R. V. Kochanov, L. S. Rothman, "An accurate, extensive, and practical line list of methane for the HITEMP database", Astrophys. J. Supp. Ser. 247, 55 (2020).

[5] G. Li, I. E. Gordon, L. S. Rothman, Y. Tan, S.-M. Hu, S. Kassi, A. Campargue, E. S. Medvedev, "Rovibrational line lists for nine isotopologues of the CO molecule in the X1Σ+ ground electronic state", Astrophys. J. Supp. Ser. 216, 15 (2015).

Implementation:

Uses the fetch_hitemp() function from the 🌱 RADIS line-by-line code:

• stream HITEMP file from the HITRAN website
• unzip and build a local HDF5 file directly, in local_databases=~/.radisdb by default.
• returns a Pandas DataFrame containing all the lines.

hitemp's Issues

TODO

• WebGL graphics to visualize the database (Bokeh example)

• Main example not working anymore

import hitemp
df = hitemp.fetch("OH")

• publish on Pypi