1. 60th OSU International Symposium on Molecular Spectroscopy TA03
The AABS Package for Assignment and Analysis of Broadband Spectra
Zbigniew Kisiel
Institute of Physics, Polish Academy of Sciences
Warszawa, Poland

4. Broadband spectra:
Broadband, rotationally resolved spectra can come from a variety of techniques
BWO-based rotational spectroscopy (FASSST or PLL)
FT-IR spectroscopy
FT-microwave (NIST, TA06?)
Tunable laser spectroscopy
All such spectra contain overlapped transitions from many spectroscopic species: different conformers, vibrational states, isotopomers …

5. AABS The task: ASFIT + ASROT SPFIT + SPCAT Fitting & Display &
To assign and fit the spectrum
i.e. to reduce it into dataset(s) of measured line frequencies and assigned quantum numbers that are fitted with constants in the appropriate Hamiltonian
ASFIT + ASROT
SPFIT + SPCAT
AABS
Fitting &
Prediction
Display &
Measurement

7. SVIEW_L = spectral viewer ASCP_L = viewer of predictions
Name of data file for the fitting program
Indicator of synchronized operation when a single keystroke actions measurement of line closest to prediction and adds the frequency and quantum numbers to the dataset
Predictions for many spectroscopic species can be displayed simultaneously and differentiated with various color, linestyle and highlighting
Synchronized cursors and frequency axes
Indicator of transition already in the fitting dataset
Name of predictions file containing the current transition
Quantum numbers of the current transition (up to six per energy level)

8. Highlighting of a line sequence by cloning the current line

9. F1  F1  F1

10. Plot uses peakfinder output for fast operation
Cursor selected current line which can be added to the dataset if desired
Loomis Wood

12. PostScript output…

14. Dataset plot: trans-gauche diethyl ether

15. SVIEW_L.INP
ASCP_L.INP

16. Notes:
SVIEW_L can import spectra from two column ASCII format, and line listing for Loomis-Wood is generated by its own peakfinder
AABS was tested on several different users, FASSST and PLL mmw-spectra, .LIN and .ASF data formats
n x 104 lines have been analysed for four different asymmetric top molecules, and include several Coriolis coupling problems
See talks TF03 and FC05 for some results
Demonstrations during the conference are possible (your computer)

17. Thanks are due to:
The Ohio Microwave Lab for precipitating this work by letting me work on FASSST spectra
Brenda Winnewisser for bringing the Giessen Loomis-Wood program to my attention and instructing me in its use
Beta testers from the Warsaw laboratory, in particular Lech Pszczółkowski and Orest Dorosh

18. FASSST CAAARS
… with AABS

19. Contribution of (well tested) programs to . is encouraged:
the listing
the executable
specimen data, and output for this data
concise, clear documentation + reference to a published work for an example of use/citation