PMID- 31153211
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20191120
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 150
IP  - 20
DP  - 2019 May 28
TI  - Automated, context-free assignment of asymmetric rotor microwave spectra.
PG  - 204122
LID - 10.1063/1.5085794 [doi]
AB  - We present a new algorithm, Robust Automated Assignment of Rigid Rotors (RAARR), 
      for assigning rotational spectra of asymmetric tops. The RAARR algorithm can 
      automatically assign experimental spectra under a broad range of conditions, 
      including spectra comprised of multiple mixture components, in  less, similar100 s. The RAARR 
      algorithm exploits constraints placed by the conservation of energy to find sets 
      of connected lines in an unassigned spectrum. The highly constrained structure of 
      these sets eliminates all but a handful of plausible assignments for a given set, 
      greatly reducing the number of potential assignments that must be evaluated. We 
      successfully apply our algorithm to automatically assign 15 experimental spectra, 
      including 5 previously unassigned species, without prior estimation of molecular 
      rotational constants. In 9 of the 15 cases, the RAARR algorithm successfully 
      assigns two or more mixture components.
FAU - Yeh, Lia
AU  - Yeh L
AUID- ORCID: 0000000327044057
AD  - Department of Physics, University of California, Santa Barbara, California 93106, 
      USA.
FAU - Satterthwaite, Lincoln
AU  - Satterthwaite L
AD  - Department of Physics, University of California, Santa Barbara, California 93106, 
      USA.
FAU - Patterson, David
AU  - Patterson D
AUID- ORCID: 0000000310257515
AD  - Department of Physics, University of California, Santa Barbara, California 93106, 
      USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2019/06/04 06:00
MHDA- 2019/06/04 06:01
CRDT- 2019/06/03 06:00
PHST- 2019/06/03 06:00 [entrez]
PHST- 2019/06/04 06:00 [pubmed]
PHST- 2019/06/04 06:01 [medline]
AID - 10.1063/1.5085794 [doi]
PST - ppublish
SO  - J Chem Phys. 2019 May 28;150(20):204122. doi: 10.1063/1.5085794.