dataesr/scientific-paragraphs-categorization huggingface dataset:
[129]. Janssen et al. [125]  reported a comparative study of the sensitivity of FTIR ground-based measurements of the atmospheric ozone concentration with respect to line parameters included in the HITRAN2012, GEISA2015 and S&MPO databases in 10-and 5μm regions. They have concluded that "only S&MPO gives an entirely consistent result at the ± 1% level". Consequently, we include the S&MPO line positions and intensities in the present HI-TRAN release. This should improve both intensity distribution in the ro-vibrational lines of the 5-μm bands and their consistency with the 10-μm range. The line-shape parameters for all the lines were estimated using the semi-empirical procedure described in the HITRAN2008 paper. This model largely relies on a slightly revised empirical model for the fundamental bands from Ref.
4 × 10 -22 cm -1 /molecule cm -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 The corresponding analyses  [121, 138]  are as yet unpublished, but the line parameters can be found at the online S&MPO site  [119]  and are now incorporated in HITRAN2016. 2. 3. 1. 5. 4802-4929 cm -1 range: {(005),  (311) ,  (104) }-(000) bands. Line parameters for the 5 ν 3 , 3 ν 1 + ν 2 + ν 3 and ν 1 + 4 ν 3 bands around 4900 cm -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 Please cite this article as: I. E. 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 Unpublished Hamiltonian parameters can be found in the S&MPO system at http://smpo.
0 of LEVEL  [165]. The new dipole moment function has proven to be a substantial improvement over the one used previously. In this edition of the database it was used to calculate HITRAN intensity values in all the bands of all isotopologues. Fig. 6  of Li et al. [162]  shows a comparison of the available experimental data in different bands of the principal isotopologue, with new calculations, HITRAN2012, and ab initio calculations. It is clear that intensities from Li et al. agree much better with experimental values than previous data. This also becomes important for the consistency of intensities between the isotopologues (due to the use of the same dipole moment function for all of them); previously a lot of lines for the principal isotopologues had intensities from accurate laboratory measurements whereas minor isotopologue intensities were still calculated with outdated dipole moment functions.
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 hightemperature applications, it was truncated here with an intensity cutoff of 10 -31 cm -1 /(molecule •cm -2 ) (in natural abundance of the isotopologues) for all the lines except those in the MW region where a cutoff of 10 -42 cm -1 /(molecule •cm -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 HI-TRAN2012  [1]  by simulations of solar occultation spectra, acquired by the JPL MkIV Fourier transform spectrometer from balloon, covering the 650-5650 cm -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 -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 -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.
The results were first used to update the MeCaSDa database  [186]  of calculated methane lines. Fig. 11  compares the resulting computed cross-sections with the HITRAN2012 and ExoMol  [199]  databases. This plot, in logarithmic scale, clearly displays that there was likely a problem in HITRAN2012 but better agreement of the new calculated line list with Exomol. It is well known that measurement and modeling of line intensities in high-temperature spectra are quite difficult, particularly in non-Boltzmann conditions. In order to avoid large uncertainties in extrapolated intensities, as was the case for some hot bands in the previous HITRAN editions, we have checked new lists against ab initio calculations. The line lists for hot bands resulting from new experimental spectra analyses by Amyay et al.
[185]. were compared to first-principle variational calculations of line intensities by Rey et al. [200, 201]  , based on the ab initio dipole moment and potential energy surfaces of Nikitin et al. [202] [203] [204]  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 HI-TRAN 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-Dyad), P2-P2 (Pentad-Pentad), P3-P3 (Octad-Pentad) and P4-P3 (Tetradecad-Octad) transitions (a schematic of the polyads can be seen in Fig.
2  of Ref. [5]  ). Table  7  shows the spectral regions and the number of lines that exist in MeCaSDa and what proportion of them was adapted for HITRAN2016. It is important to mention that validations against theoretical  [205]  and laboratory  [185]  spectra suggested adapting the P2-P1 line list from MeCaSDa, with intensities adapted from HITRAN2008 wherever possible. It should also be noted that, recently, new highly-accurate measurements of pure rotation lines were performed in the Dunkerque Please cite this article as: I. E. CH 4 in the 7 to 8 μm 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).
[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. 40 0 0-4630 cm -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 HI-TRAN2008. Also, unlike the Pentad region, reverting line positions of HITRAN2012 lines with uncertainty code 1 to the HITRAN2008 values did not always work. One should also keep in mind that HI-TRAN2008 was not better than HITRAN2012 everywhere in this region.
[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 HITRAN2012 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 2 ν 3 bands. The same model has been used to simulate the spectra in the ν 2 + ν 3 band as a test to demonstrate whether it can be applied to other vibrational bands. Comparisons with spectra measured under different pressure conditions  [189]  show that line mixing only weakly affects the absorption spectral line shape of this band under these pressure conditions.
The effects of this correction are clearly evident in the derived Rosenkranz parameters, which oscillate between even and odd J (or m ) values when the spin-changing collisional mixing is allowed, but follow a smooth trend with J (or m ) when they are removed. Predoi-Cross et al. [256, 257]  provide fitted room-temperature Rosenkranz parameters (and other lineshape parameters) that agree with the parameters of Drouin 2017. 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 ] = 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.
B-band Recently Domysławska et al. [260]  developed a dataset of the line-shape parameters for the B-band of self-broadened O 2 (the main isotopologue), based on accurate CRDS measurements  [261, 262]. The dataset includes 49 lines from the P and R branches. It was observed that, at the considered level of signal-to-noise ratio, the spectra are well reproduced by the speed-dependent Voigt profile with quadratic speed dependence. In the near future we plan to incorporate these data into HITRAN within the formalism of the Hartmann-Tran profile by setting the frequency of the velocity-changing collisions, ν VC , and the correlation parameter, η, to zero.
A linear extrapolation (see Eq. (  1 ) ) up to ( J + 0. 2Ka ) ≤ 62 (with error code 4 (10-20%)) was used, while for the transitions with ( J + 0. 2Ka ) > 62, the value corresponding to the experimental value with the largest ( J + 0. 2Ka ) was used. γ air = 0. 10731 -2. 88311 × 10 -4 J + 0. 2 K a (1) 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.
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 highaccuracy 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.
79 n N2 + 0. 21 n O 2 (3) by analogy with the standard approximation γ air = 0. 79 γ N2 + 0. 21 γ O2 (4) 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: γ air ( T ) γ air T re f = T re f T n air ( 5 ) Here T ref is the reference temperature. Then we have: n air = - ln γ air T re f -ln γ air ( T ) ln T re f -ln T , ( 6 ) where γ air can be defined using Eq  (4). Therefore the measured half widths induced by O 2 and N 2 at 200, 255 and 296 K can be determined from the values of n air as the slope of the least-squares fits ofln γ 0 air (T ) v s ln T , 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 datareporting 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 , 2 ν 9 }, { ν 3 , ν 4 } interacting bands, and the ν 2 band, are located at 11, 7. 6 and 5. 8 μm respectively. Although two times weaker than the bands observed in the two other ranges, the 11-μm 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 acid spectrum at 11 μm (the line list includes the ν 5 and 2 ν 9 cold bands for the H 14 N 16 O 3 and H 15 N 16 O 3 isotopologues, as well as the ν 5 + ν 9 -ν 9 , 3 ν 9 -ν 9 , ν 5 + ν 7 -ν 7 and ν 5 + ν 6 -ν 6 hot bands of H 14 N 16 O 3 ), this region is used for HNO 3 retrievals by numerous satellite or balloon-borne instruments  [328] [329] [330] [331] [332] [333].
6-μm spectral regions. In the HITRAN2008 paper, the several-item roadmap for the improvements to the nitric acid spectroscopy was presented. A majority of these problems have now been solved. However, the biggest challenge still remains, the lack of a line-by-line list for the ν 1 band of HNO 3 centered at 3551 cm -1. 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, v, larger than 10 were removed from the database along with transitions with v > 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 v > 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-μm 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 3 ν 1 + 2 ν 3 (near 6640 cm -1 ) and 2 ν 1 + 3 ν 3 (near 7812 cm -1 ), respectively.
02 cm -1 /atm. We compared the calculated spectra from the HI-TRAN 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 μm. In a similar fashion we removed the shift of -0. 02 cm -1 /atm in the ν 2 + ν 6 band around 5 μm. 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 ( K = 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 K 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 -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 ≤J ≤ 70, 0 ≤K ≤ 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 P ( J, K ) ≈ γ R ( J -1 , K ) ≈ γ Q ( J, K ) (7) 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 = 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 ( K = 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 airbroadening half widths from Refs. [390] [391] [392]  were included for the corresponding transitions. The majority of the air-broadened coef-ficients 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 μm. PNNL  [314]  and recent ab initio calculations  [393, 394]  show strong features near 2. 75 μm associated with the OH stretch. More laboratory work is needed to obtain reliable line lists in that region.