dataesr/scientific-paragraphs-categorization huggingface dataset:
4 Â 10 À 22 cm À 1 / molecule cm À 2. The corresponding analyses  [121, 138]  are as yet unpublished, but the line parameters can be found at the online S&MPO site  [119]  and are now incorporated in HITRAN2016. 2. 3. 1. 5. 4802-4929 cm À 1 range: {(005),  (311) ,(104)}-(000) bands. Line parameters for the 5ν 3 , 3ν 1 þν 2 þν 3 and ν 1 þ 4ν 3 bands around 4900 cm À 1 are calculated for the HITRAN database using the spectroscopic parameters of Flaud et al. [139]. These bands were then re-analyzed using new spectra recorded in Reims  [120]  resulting in a new set of the Hamiltonian parameters for the strongly coupled {(005),(  104 ),(311)} vibration states. The corresponding line lists have been generated using these improved spectroscopic parameters. Unpublished Hamiltonian parameters can be found in the S&MPO system at http://smpo.
We have adapted the Li et al. line list for this edition of the HITRAN database with a few notable changes: 1) Since the original Li et al. line list was aimed at high-temperature applications, it was truncated here with an intensity cutoff of 10 À 31 cm À 1 /(molecule cm À 2 ) (in natural abundance of the isotopologues) for all the lines except those in the MW region where a cutoff of 10 À 42 cm À 1 /(molecule cm À 2 ) was used to satisfy some astrophysical applications. 2) It was found that there was a minor compatibility issue between LEVEL and PEF from Coxon and Hajigeorgiou  [164]. This resulted in a growing (with rotational quantum number) deviation of the calculated line positions from their real values. This has now been fixed. 3) The line positions from the high-accuracy experiments that employ best calibration standards, including frequency combs, were used wherever available.
CH 4 (molecule 6) The state-of-the art of methane data in the previous HITRAN releases has been described by Brown et al. [176]. Since then, several new studies have been in progress or have been published both for cold and room-temperature spectra  [177] [178] [179] [180] [181] [182] [183]  and hot spectra measurements  [184, 185] , although many experimental spectra have not yet been fully analyzed. Toon et al. [147]  have reported some deficiencies in available databases including HITRAN2012  [1]  by simulations of solar occultation spectra, acquired by the JPL MkIV Fourier transform spectrometer from balloon, covering the 650-5650 cm À 1 region. These deficiencies have been addressed in this new edition, which includes superior spectral parameters and new lines and bands for 12 CH 4 and 13 CH 4.
Hot bands in the spectral range below 1370 cm À 1 The HITRAN2012 database exhibited some noticeable problems, including those with hot band lines of 12 CH 4 in the low wavenumber range. The line list in this spectral region relies on calculations resulting from the effective Hamiltonian and dipole moment parameter fits, since extensive experimental line assignments have not been performed for many years. However, extrapolation errors have been introduced in some small spectral regions that were insufficiently well characterized. Recently, a new global fit of methane lines including high-temperature emission data in the 1100-1500 cm À 1 region was published  [185]. This study included a huge number of new assignments and allowed a much more reliable modeling of hot-band lines. It has resulted in a determination of effective Hamiltonian parameters.
as reported in the TheoReTS database  [205]. An example of comparison is given in Fig. 12. Those bands that were in good intensity agreement were considered sufficiently reliable to be incorporated in this new HITRAN release. Some other bands require further investigation and were not included. Note that, at this stage, these qualitative comparisons did not involve line assignment or line position validations. This new calculated line list was thus used to replace some of the HITRAN2012 lines in order to generate the HITRAN2016 update, for the P1-P0 (Dyad-GS, for the ν 4 band only), P1-P1 (Dyad-  12 CH 4 in the 7 to 8 mm range using the HITRAN2016 updated list based on experimental spectra analyses, Amyay et al. [185]  (upper panels in black) with variational calculations, Rey et al. [201]  based on ab initio dipole moment  [202]  and potential energy  [203, 204]  surfaces using the line list included in the TheoReTS database  [205]  (lower panels upside down in red).
1370-4000 cm À 1 region This region mainly includes the ν 2 band, the Pentad bands and relatively weak bands at the lower part of the Octad. As discussed by Toon et al. [147] , HITRAN2012 data were plagued with erroneous line positions for lines of intermediate strength, many of which had been substantially superior in the HITRAN2008 edition of the database. It was found that a large number of these lines had been assigned line position uncertainty code 1 (i. e. between 0. 1 and 1 cm À 1 ) and originate from the model used in Daumont et al. [207]. For HITRAN2016, wherever possible in the Pentad region, these transitions were reverted to HITRAN2008 and, where this was not possible, line positions from Tyuterev et al. [187]  were used. Unfortunately not all problematic line positions were easy to identify on a global scale by just the uncertainty index.
Validations against Kitt Peak FT spectra recorded at multiple thermodynamic conditions have shown that more errors associated with line positions remained although the offending lines were not labeled with a low uncertainty code. The most obvious outliers have been identified and fixed either by employing Ref. [187]  or adjusting line positions to fit the low-pressure KP experimental spectra. This provided a significant improvement of the residuals, including those discussed in Toon et al. [147]. 2. 6. 3. 4000-4630 cm À 1 (correspond to strongest octad bands) Just as for the Pentad region, HITRAN2012 data had substantial errors in line positions for lines of intermediate strength, while better values actually existed in the HITRAN2008 edition of the database. However, unlike the Pentad region, the intensities of lines in the Octad region were also often inferior to those from HITRAN2008.
The Tetradecad of methane contains 14 bands with 60 strongly coupled sub-bands with very congested spectra difficult to analyze because of numerous resonance perturbations. The previous HI-TRAN2012 line list was mainly based on the analysis of Refs. [210, 211] , which included about 3000 assigned lines. This was only Fig. 15. Comparison of unassigned experimental line list of 12 CH 4 in the Tetracontad range (Béguier et al. [197] ) included in HITRAN2016 (upper panels in black) with variational calculations, Rey et al. [205]  based on ab initio dipole moment  [202] , and potential energy  [203, 204]  surfaces using the line list included in the TheoReTS database  [205]  (lower panel upside down in red). CRDS between 7920 and 8250 cm À 1  [196] , FTS by Brown in the 8250-9028 cm À 1 interval  [218]  by Béguier et al.
Available measured values for Lorentz pressure broadened line-shape parameters from the previous edition of HITRAN were transferred into the new compilation, but most of the lines have been given crudely-estimated air-and selfbroadened half widths, as described by Brown et al. [176]. Good theoretical models, confirmed by measurements, must be implemented in order to have accurate values, not the estimates used here for 99% of the present database. Since the release of the 2012 database, additional methane line-shape measurements have become available in several spectral regions for 12 CH 4  [179, 181, 183, 189, [227] [228] [229] [230] [231] [232] , and CH 3  D [226,233,234] , and these will be added in the future updates to HITRAN2016. The recent study of Mendonca et al. [235]  illustrates the growing evidence that for remote-sensing applications requiring the highest accuracies of line parameters to model the observed methane spectrum, Voigt lineshapes are inadequate.
It is well known that collisional line mixing can significantly affect absorption spectral shapes, and line mixing cannot be neglected for accurate retrievals of atmospheric CH 4 abundance. The HI-TRAN2012 database  [1]  had included the line-mixing parameters for CO 2 , CO and O 2 , however without providing guidance or tools for users to implement these parameters in their calculations. The new structure of the HITRAN database  [236]  and the HITRAN Application Programming Interface (HAPI)  [5]  provide the potential for the inclusion of line-mixing parameters in the database and provide tools for their implementation. A theoretical approach proposed to model line-mixing effects for CH 4 by Tran et al. [  [237] [238] [239]  has been successfully applied to calculate absorption in the ν 3 , ν 4 and 2ν 3 bands.
The modified line mixing parameterization significantly alters the derived collision-induced absorption, with this absorption appearing narrower and stronger, with a shape and extent that conforms more closely to the resonant band. The collision-induced absorption derived for air is provided separately in the corresponding section of the HITRAN database, see Section 4 for details. For the convenience of HITRAN users, two transformations have been applied to the line-shape/line-mixing parameterization given by Drouin 2017. First, given the primary usage of the oxygen database to model the Earth's atmosphere, the foreign-broadening line-shape parameters presented in Drouin 2017 have been converted to air-broadening parameters using the binary mixing ratio [N 2 ]:  [O 2  ] ¼ 0. 79:0. 21. Second, the scaled, full-W-matrices for foreign and self line mixing and the associated temperature dependence were evaluated for 1 atm of air at four 'standard' temperatures and then composed into first order line-by-line Rosenkranz parameters.
This representation of the line mixing is based on similar representations provided for the fine-structure line mixing in the microwave spectrum and is both easier to tabulate as well as more efficient to compute. We note that the multidimensional oxygen A-band cross-section table (ABSCO 5. 0), now in use for the reduction of OCO-2  [64]  atmospheric data, utilizes the parameterization of Drouin 2017 in its native form, and was calculated with the same source code as the multi-spectrum fitting program. The differences between the ABSCO 5. 0 table and the HITRAN database are due to the two cosmetic modifications indicated above, as well as the replacement of line centers with the more precise values derived from the work of Yu et al. [240]  described above.
A linear extrapolation (see Eq. (  1 )) up to (J ″ þ 0. 2Ka ″ ) r 62 (with error code 4 (10-20%)) was used, while for the transitions with (J ″ þ 0. 2Ka ″ ) > 62, the value corresponding to the experimental value with the largest (J ″ þ 0. 2Ka ″ ) was used. ( ) A complete line-by-line database of room temperature selfbroadening coefficients for about 1650 SO 2 transitions has been compiled by Tasinato et al. [287]. These data are used to update the self-broadening coefficients for the corresponding transitions. The error code has been set to 5, since we estimate the accuracy to be 5-6%. We also use the average values from Ref. [287]  (with error code 4) of the same quantum numbers (J ″ , K a ″ ) for all the other transitions with corresponding rotational quantum numbers. More details about this update of air and self-broadening parameters can be found in the report by Tan et al.
Attempts to resolve this problem using a combination of available variational line lists referred to as BYTe  [311, 312]  and empirical energy levels provided using the MARVEL procedure  [313]  to give a hybrid line list referred to as "BARVEL" proved to be inferior to HITRAN2012 when compared with cross sections from PNNL  [314]. It would appear that further work is needed on both the computed line list and the MARVEL dataset in this region. Work in both these directions is currently being undertaken and, in particular, a new high-accuracy ab initio potential energy surface  [315]  should provide a much better starting point for improved nuclear motion calculations. Pressure-broadening coefficients and their temperature dependence exponent were calculated from the polynomial coefficients of Nemtchinov et al.
[316]  but for broadening by O 2 and N 2 separately. We note that in the literature many researchers determine the temperature exponent to be We note however that Eq. (3) and Eq. (  4 ) contradict each other because the variation of the air-broadening coefficients with temperature T is given by: , as shown in Fig. 19. The broadening algorithm described above as well as the temperature dependence procedure is also used throughout the entire database for both isotopologues 14 NH 3 and 15 NH 3. Semi-empirical line widths, pressure shifts and temperaturedependence exponents of ammonia perturbed by H 2 , He and CO 2 have been added to the database for the first time based on the algorithm described in Wilzewski et al. [4]. This algorithm makes use of the results from Refs. [316] [317] [318] [319] [320]  (for H 2 ), Refs.
[317, [319] [320] [321] [322] [323] [324] [325]  (for He) and Refs. [321, 326, 327]  (for CO 2 ). Even though the new parameters were constructed from a relatively large number of data-reporting articles, the database would profit from future studies of NH 3 absorption lines perturbed by H 2 , He and CO 2 for validation purposes as described in Ref. [4].
HNO 3 (molecule 12) For nitric acid (HNO 3 ), the three strongest absorption band systems, namely the {ν 5 , 2ν 9 }, {ν 3 , ν 4 } interacting bands, and the ν 2 band, are located at 11, 7. 6 and 5. 8 mm respectively. Although two times weaker than the bands observed in the two other ranges, the 11-mm band system is of particular atmospheric interest since it coincides with a rather clear atmospheric window. As the HI-TRAN2012 database  [1]  provides a reliable description of the nitric Note: N is the number of lines, ν min and ν max (cm -1 ) are the lower and upper ranges of the band, S min and S max are the smallest and largest line intensity (cm -1 /{molecule cm À 2 } at 296 K) and S tot is the sum of the line intensities. Fig. 20. Overview of the Fourier transform spectrum recorded at high resolution in Giessen University in 2004  [335]  and comparisons with the models performed using the HITRAN2012 and HITRAN2016 editions.
It is a pronounced feature that interferes with other gases absorbing at these wavenumbers. Fig. 5  in the paper by Toon et al. [147]  shows how the lack of spectroscopic parameters negatively affects retrievals from the Mk IV balloon observations. Low-resolution spectra of this band exist in the PNNL database  [314]  but at a limited set of thermodynamic conditions, while ab initio calculations for this molecule  [337, 338]  do not yet allow accurate atmospheric retrievals.
HF (molecule 14) Transitions of HF with changes in vibrational quantum number, Δv, larger than 10 were removed from the database along with transitions with Δv > 8 for DF. This removal was carried out because there were numerical issues in calculating the intensities of these transitions. Medvedev et al. [340]  explain how the use of double precision in calculating overtone intensities may lead to numerical errors and that quadruple precision is needed. Additional numerical errors occur depending on the interpolation techniques used for the dipole moment functions as explained in Medvedev et al. [341]. Broadening, shifting and temperature-dependence parameters of HF due to the pressure of H 2 , He and CO 2 have been added to HITRAN for the first time. The semi-empirical procedure described in Wilzewski et al.
HCl (molecule 15) The intensity issue mentioned above for HF concerning the removal of high overtones of all isotopologues was likewise applied to HCl (i. e. transitions with Δv > 8 were removed for all four isotopologues of hydrogen chloride). Ref. [4]  describes in detail the addition of H 2 -, He-and CO 2broadening, -shifting and temperature-dependence parameters of HCl to the database. Semi-empirical HCl-CO 2 broadening and shifting parameters for each HITRAN transition are based on Refs. [345, 349]  and sophisticated extrapolations of these results, while Refs. [350, 351]  were used to construct HCl-He linewidths and shifts. For the HCl-H 2 system, the new parameters are based on Refs. [352] [353] [354] [355]. In the future, measurements of the temperaturedependence of foreign-broadened HCl spectral lines will be very helpful additions to the database.
OCS (molecule 19) Carbonyl sulfide is the most abundant sulfur-containing species in the free troposphere, often monitored using optical remote sensing in the 5-mm region  [356]. OCS is present in the atmosphere of Venus  [357]. The increasing interest for the application of very sensitive cavity ring down spectroscopy to the in situ detection of trace species  [358]  makes the near infrared range more and more attractive. However, the HITRAN2012 database provided spectroscopic information for OCS only up to 4200 cm -1  [1]. Recently, Fourier transform spectra of carbonyl sulfide were recorded between 6170 and 6680 cm -1 and between 7700 and 8160 cm -1 using a femto/OPO laser absorption source and cavity enhanced spectroscopy  [359]. The strongest bands observed in these two regions are 3ν 1 þ 2ν 3 (near 6640 cm -1 ) and 2ν 1 þ 3ν 3 (near 7812 cm -1 ), respectively.
02 cm À 1 /atm. We compared the calculated spectra from the HITRAN database with the PNNL database  [314]  and the results show that such a strong shift of the lines appears to be incorrect. Therefore the shifts were set to be zero and n air to be positive around 3 mm. In a similar fashion we removed the shift of À 0. 02 cm À 1 /atm in the ν 2 þ ν 6 band around 5 mm. Both experimental measurements and calculations have been  made of the self-and air-broadening coefficients of CH 3 Cl recently, allowing for a relatively sophisticated update of these parameters in HITRAN. The available results have been collected and evaluated to update the database for CH 3 Cl. The details are as follows: For self-broadening coefficients of CH 3 Cl: 1. The CH  3 35  Cl self-broadening coefficients at reference temperature 296 K for the R-branch (ΔK ¼ 0) were computed using a semi-empirical (SE) method described by Dudaryonok et al.
[384]. We used these semi-empirical calculations for R-branch and P-branch (for all ΔK values) lines in all of the bands of the two isotopologues CH  3 35  Cl and CH  3 37  Cl considered in the database. The average value of RMS-deviations of the SE CH 3 Cl self-broadening coefficients from the experimental data of Ref. [385]  is 0. 0408 cm À 1 /atm. We used the ratio of the individual half widths to this value to estimate the uncertainties and determine a corresponding error code. Only R-branch transitions for quantum number ranges of 0 rJ r 70, 0 rK r 20 are available from Ref. [1]. The empirical relation enables evaluation of the P-branch and Q-branch broadening coefficients from those of the R-branch ( ) ( ) ( ) γ γ γ ≈ - ≈ ( ) J K J K J K , 1 , , 7 P R Q 2. Experimental results collected from the literature were applied to corresponding transitions with the same J and K.
These experimental values supersede the calculated ones: (a) Experimental results from Ref  [386]. are used for the same isotopologue, ( J′,K′-J ″ ,K ″ ) transitions in all of the bands, with the error code set to 5 (5-10%). (b) Experimental results from Ref  [385]. are for both pure rotational ( J ¼ 6, 31, 37, 40, 45, 50) and ν 1 bands of CH 3 Cl. The measured self-broadening coefficients for pure rotational transitions are used for the corresponding transitions in the database. Experimental results for the ν 1 band are used for transitions sharing the same quantum numbers throughout other bands. For air-broadening coefficients of CH 3 Cl: 1. The air-broadening coefficients and associated temperature exponents for both CH  3 35  Cl and CH  3 37  Cl ro-vibrational transitions of R-branches (ΔK ¼ 0) are calculated by a semi-classical (SC) approach  [387].
H 2 O 2 (molecule 25) For hydrogen peroxide, H 2 O 2 , the measurements of the air-broadening half widths from Refs. [390] [391] [392]  were included for the corresponding transitions. The majority of the air-broadened coefficients in the database still have the same value of 0. 1 cm -1 /atm estimated from the measurements of Malathy Devi et al. [392]. Currently the H 2 O 2 line list contained in HITRAN only covers wavelengths longer than 5 mm. PNNL  [314]  and recent ab initio calculations  [393, 394]  show strong features near 2. 75 mm associated with the OH stretch. More laboratory work is needed to obtain reliable line lists in that region.
[398]. Uncertainty codes 4 (0. 0001 to 0. 001 cm À 1 ) for the line positions and 6 (2-5%) for the line intensities were used in the case of the observed bands. For predicted bands, an uncertainty code 3 (0. 001 to 0. 01 cm À 1 ) for the line positions and 4 (10-20%) for the line intensities were adopted. For the JPL line positions, the uncertainty code 5 (0. 00001 to 0. 0001 cm À 1 ) was used. The labeling V 1 V 2 V 3 V 4 ℓ 4 ℓ 5 J ε of the ro-vibrational states has been used in the list; see Jacquemart et al. [397]  for details. In addition, it was discovered that the Q-branch in the ν 2 þ2ν 4 þ ν 5 band near 2. 58 mm was missing from the database. It is now provided based on the model of Lyulin and Perevalov  [395]. In our effort to expand the database to spectral line parameters relevant to the study of planetary atmospheres, we have compiled semi-empirical parameter sets of C 2 H 2 broadened and shifted by the pressure of H 2 , He and CO 2 together with the corresponding temperature dependence of the linewidth.
PH 3 (molecule 28) Phosphine (PH 3 ) is a molecule of interest in astronomy, and its features have long been observed and identified in the spectra of Jupiter and Saturn (e. g. Refs. [419] [420] [421] [422] ). Because of its great importance in the Earth's and other planetary atmospheres including the interstellar medium, PH 3 has been the subject of a large number of experimental and theoretical investigations. Far infrared (FIR) line parameters of PH 3 were included for the first time in the HITRAN2012 database  [1]. No updates have been made for any of the spectral line parameters for the infrared (IR) bands of phosphine since the HITRAN2008 database  [198]. After the release of the HITRAN2012 database, there have been a few experimental and theoretical studies reported on phosphine  [423] [424] [425] [426].
[426]. Recently, Nikitin et al. [427]  have reported theoretical predictions of phosphine spectra based on ab initio dipole moment  [428]  and potential energy surfaces  [429]. These calculations permitted a qualitatively correct agreement with observed data up to the octad range (2733-3660 cm À 1 ). An example of the comparison between these ab initio and experimental PNNL spectra  [314]  is given in Fig. 23. The theoretical approach to these variational calculations is described in Rey et al. [430]  and the corresponding line list and ab initio cross-sections in the range (0-7000 cm À 1 ) is available in the TheoReTS database  [205]. The ab initio calculations described above (especially line positions) may not be of sufficient quality to model room-temperature high resolution spectra to the HITRAN standard of accuracy.