PriSpecTemp report: literature study on experimental line intensity of CO, CO2 and O2

P iSpecTemp epo : li e a u e s udy on expe imen al line in ensi y o CO, CO2 and O2 Lü schwage Alexand a1; Be ezkin Ki ill1; Li, Gang1; Cas illo An onio2; Lisak Daniel3; Vainio Ma kku4; Uo ila Touko4; Seppä Je emias5 1 PTB, B aunschweig, Ge many. h ps://o cid.o g/0000-0002-3934-6805 h ps://o cid.o g/0009-0000-8873-521X h ps://o cid.o g/0000-0002-5605-7896 2 Uni e si y o Campania “Luigi Van i elli”, Case a, I aly. h ps://o cid.o g/0000-0002-1253-9172 3 Nicolaus Cope nicus Uni e si y, To un, Poland. h ps://o cid.o g/0000-0001-5545-7989 4 Uni e si y o Helsinki, Helsinki, Finland. h ps://o cid.o g/0000-0002-9962-3827 KPH-4522-2024 3 VTT, Espoo, Finland. h ps://o cid.o g/0000-0002-6781-8443 DOI: 10.7795/120.20250221 Ve ö en lichungsjah : 2025 Acknowledgemen : The p ojec (22IEM03 P iSpecTemp) has ecei ed unding om he Eu opean Pa ne ship on Me ology, co- inanced om he Eu opean Union’s Ho izon Eu ope Resea ch and Inno a ion P og amme and by he Pa icipa ing S a es. Angaben zum U hebe ech : open access Zi ie o m: 22IEM03 P iSpecTemp, Ac i i y 1.1.1: In ensi ies in CO, CO2 and O2 spec a, s and 2024”. A. Lü schwage , K. Be ezkin, G. Li A. Cas illo D. Lisak M. Vainio, T. Uo ila, J. Seppä, DOI: 10.7795/120.20250221 22IEM03 P iSpecTemp Repo A1.1.1 Con iden iali y: public Licence: CC-BY-4.0 1 o 24 22IEM03 P iSpecTemp A1.1.1. Li e a u e s udy on expe imen al line in ensi y o CO, CO2 and O2 Au ho names o he pa icipan s o he ac i i y: A.V. Lü schwage , K. Be ezkin, G. Li (PTB) A. Cas illo (SUN) D. Lisak (UMK) M. Vainio, T. Uo ila (UH) J. Seppä (VTT) Publica ion da e: 24.01.2025 h ps://www.p ispec emp.p b.de The p ojec (22IEM03 P iSpecTemp) has ecei ed unding om he Eu opean Pa ne ship on Me ology, co- inanced om he Eu opean Union’s Ho izon Eu ope Resea ch and Inno a ion P og amme and by he Pa icipa ing S a es. 2 Glossa y ABSCO Calcula ed molecula abso p ion coe icien s o a ange o p essu es, empe a u es and H2O olume mixing a ios and s o ed in look-up ables AMES The NASA Ames PAH IR Spec oscopic Da abase AMTS Ad anced Mois u e and Tempe a u e Sounde CA-CRDS Comb Assis ed Ca i y Ring-Down Spec oscopy CDSD-296 High- esolu ion Ca bon Dioxide Spec oscopic Da abank CMDS Ca i y Mode Dispe sion Spec oscopy CRD Ca i y Ring-Down CRDS Ca i y Ring-Down Spec oscopy DFB Dis ibu ed-Feedback Lase DLR Deu sches Zen um ü Lu - und Raum ah (Ge man Ae ospace Cen e ) DMS Dipole Momen Su ace DMF Dipole Momen Func ion FS-CRDS F equency S abilized Ca i y Ring-Down Spec oscopy FTIR Fou ie -T ans o m In a ed Spec oscopy FTS Fou ie -T ans o m Spec oscopy ILS echnique In aca i y Lase Spec oscopy (no o be con used wi h ILS – ins umen al line shape) GEISA Ges ion e E ude des In o ma ions Spec oscopiques A mosphé iques (Da abase) HITRAN High- esolu ion ansmission molecula abso p ion da abase (Spec oscopic da abase) HR High Resolu ion HTP Ha mann-T an P o ile (spec al p o ile named a e i s in en o s) IUPAC In e na ional Union o Pu e and Applied Chemis y MIR Middle In a ed Region NICE-OHMS Noise-Immune Ca i y-Enhanced Op ical He e odyne Molecula Spec oscopy NIR Nea In a ed Region NIST Na ional Ins i u e o S anda ds and Technology RVSGT Ro a ional–Vib a ional Spec oscopic Gas The mome y TDLAS Tuneable Diode Lase Abso p ion Spec oscopy 3 TABLE OF CONTENTS A1.1.1. Li e a u e s udy on expe imen al line in ensi y o CO, CO2 and O2 ..................................... 1 1 Summa y ................................................................................................................................. 4 2 In oduc ion .............................................................................................................................. 4 3 Ca bon monoxide, CO ............................................................................................................. 4 3.1 Line in ensi y o CO a 4.5 µm ............................................................................................ 5 3.2 Line in ensi y o CO a 2.3 µm ............................................................................................ 6 3.3 Line in ensi y o CO a 1.57 µm .......................................................................................... 7 Ca bon dioxide, CO2 ....................................................................................................................... 9 3.4 Line in ensi y o CO2 a 4.3 µm ........................................................................................... 9 3.5 Line in ensi y o CO2 a 2.8 µm ......................................................................................... 10 3.6 Line in ensi y o CO2 nea 2 µm ........................................................................................ 12 3.7 Line in ensi y o CO2 a 1.60 µm and 1.57 µm .................................................................. 14 4 Oxygen, O2 ............................................................................................................................ 16 4.1 A-band o O2 (0.76 µm) .................................................................................................... 16 5 Re e ences ............................................................................................................................ 19 4 1 Summa y This epo is an o e iew o he exis ing li e a u e sou ces o he a mosphe ic “senso " molecules (CO, CO2, O2). Exis ing accu a e measu emen s o he line in ensi y in di e en equency anges (molecula bands), sui able o bo h highly accu a e ab ini io calcula ions, measu emen s, and speci ica ion o he e e ence empe a u es a e a ge ed. The documen is pa i ioned as ollows: a e a b ie in oduc ion in he second sec ion, 3 d, 4 h and 5 h sec ions a e dedica ed o ca bon monoxide, ca bon dioxide and molecula oxygen, espec i ely. In o ma ion abou he bands is collec ed in subsec ions. In case o CO, CO2, ib a ional exci a ion de e mines he pa i ion wi hin a subsec ion: he bands wi h low exci a ion a e men ioned i s . Fo he oxygen molecule only elec onic A-band is conside ed. 2 In oduc ion Small molecules con aining oxygen a e e e -p esen a mosphe ic cons i uen s, e lec ing unc ioning o he plane . An equilib ium be ween CO2 and O2 ells p ima ily abou he e iciency o pho osyn hesis coun e weigh ing he b ea h, and CO e lec s an incomple e bu n o ca bon-con aining subs ances ( uels o o es s). In he gas phase, abso p ion spec a o ligh molecules such as CO2, O2 and CO consis o g oups o spec al ea u es (bands) wi h egula s uc u e (see. Figu e 3-4, Figu e 0-1 and Figu e 4-1). In eg a ed in ensi ies o di e en bands dec ease wi h inc easing exci a ion. Knowing he in ensi ies o low equency undamen al ansi ions, which abso b in he ange o he Ea h’s in a ed emission in e al is help ul o de e mining he impac o a molecule on he global wa ming. These a e no mally highly abso bing ansi ions which equi e small abso p ion pa h and concen a ions. High o e ones (o weak o bidden bands as i is he case wi h O2) a e use ul o he a mosphe ic sensing. Knowledge o he s uc u e o /and in ensi ies o spec al bands is a necessa y inpu o heo e ical calcula ions, which yield essen ial molecula pa ame e s, such as dipole momen unc ion, He mann-Wallis coe icien s, Co iolis coupling cons an s, b oadening and shi ing coe icien s, e c. Molecula cons an s, in u n, make possible he modelling o any band a di e en empe a u es, ega dless o i s accessibili y by an expe imen . Whe eas molecula cons an s de e mine he p obabili y o a ansi ion be ween ene gy le els, he empe a u e in luences he popula ion o he le els o he ini ial s a e, causing in ensi y edis ibu ion be ween di e en lines wi hin an abso p ion band. The e o e, he absolu e alue o he in ensi ies is o a seconda y impo ance o he empe a u e de e mina ion, bu he accu a e knowledge o he a ios be ween di e en lines is essen ial. 3 Ca bon monoxide, CO Ca bon monoxide is one o he mos s udied molecules because o i s small size (hence accessibili y o ex ensi e heo e ical ea men ) and he in ol emen in many an h opogenic and na u al p ocesses on Ea h. The CO molecule was included in he HITRAN da abase since i s e y i s e sion o aid he emo e sensing o he e es ial a mosphe ic CO. A majo upda e was made in HITRAN 2016 [ 1 ], la gely based on he wo k o Li e al. [ 2 ]. In his wo k, a semi-empi ical dipole momen unc ion (DMF) was de i ed om app op ia ely weigh ed expe imen al line in ensi ies in li e a u e and wo CRDS measu emen s o he 40 [2] and 60 band [ 3 ]. Combined wi h he po en ial ene gy su ace (PEC) om Coxon and Hajigeo giou [ 4 ], o- ib a ional line in ensi ies o he 00 o 70 bands we e de i ed. In he la es e sion o HITRAN (HITRAN 2020) [ 5 ], he line in ensi ies o he 10 and 30 bands ha e been upda ed [ 6 ] using scaling ac o s o 1.02 and 1.026, espec i ely, de i ed om he measu emen s and calcula ions [ 7 , 8 ,27]. CO is also a molecule ou inely moni o ed in many indus ial p ocesses, some o hem in ol ing high empe a u es. Fo his eason, he HITEMP da abase [ 9 ] (high- empe a u e analogue o HITRAN) includes Figu e 3-1. Dipole momen unc ion o he g ound s a e o CO, aken om Re . [15] (Figu e 1). 5 highe ib a ional bands and o a ional lines, whose in ensi ies become signi ican wi h inc easing empe a u e. The cu en CO line lis in he HITEMP2010 da abase [9] is la gely based on Re s. [ 10 , 11 ], supplemen ed wi h he alues om Cologne Da abase o Molecula Spec oscopy (CDMS) [ 12 ] in he MW egion and expe imen al da a o he o e one bands 20 and 30 om [ 13 ] and [ 14 ], espec i ely. I consis s o 113631 lines, wi h 𝑣𝑚𝑎𝑥 = 20 and 𝐽𝑚𝑎𝑥 = 150 , whe e 𝑣, 𝐽 a e ib a ional and o a ional quan um numbe s, espec i ely. The dipole momen unc ion is a key physical p ope y o access he in a ed in ensi ies (in dipole app oxima ion). Fo ca bon monoxide i is unusual: i does no s ay posi i e o all bond leng hs like in hyd ogen halides amily, bu changes sign in he icini y o he equilib ium bond leng h (1.128 Å), see Figu e 3-1 ( he la e is aken om Re . 15 ). Measu emen s in he mic owa e and IR egions allow econs uc ion o he dipole momen unc ion in an in e al o c.a. 1 Å, cen e ed a he equilib ium bond leng h. A polynomial expansion, ob ained om expe imen al alues in Re . [2] and used in HITRAN16 [1] is shown in g een in Figu e 3-1. One can see ha he polynomial ep esen a ion exhibi s non-physical beha io wi h inc easing o dec easing bond leng h. Adding in o ma ion on high o e one, 70 (Re . [ 16 ], ed cu e on Figu e 3-1) expands he in e al. Signi ican e o is pu in o he gene a ion o an empi ical dipole momen unc ion, which no only ep oduces he expe imen al alues, bu has co ec asymp o es [ 17 , 18 ]. Rega dless o all he e o s in es ed by bo h heo e icians and expe imen alis s, new un esol ed issues pop-up [15]. In he ollowing sub-sec ions, a pa o ela i ely ecen a icles is lis ed whe e he expe imen s a e pe o med on a simila echnical (and mode n) le el. Mos o ea lie wo ks can be ound in he e e ences o he a icles ci ed he e. 3.1 Line in ensi y o CO a 4.5 µm CO undamen al band a 4.5 m is he s onges abso p ion ea u e his molecule has. High in ensi y makes i di icul o measu e accu a ely. The measu emen equi es s ong con ol o e small pa ial p essu es (high dilu ions) and abso p ion pa hs. Ne e heless, he band is success ully in es iga ed. A e y ex ensi e s udy on he line pa ame e s o bo h, undamen al and i s o e one bands we e pe o med by Zou and Va anasi back in 2002 [19]. Se e al b oadband spec a a di e en p essu es and empe a u es (down o 174 K) we e eco ded. Spec al pa ame e s we e ex ac ed by mul i-spec um i ing p ocedu e. Voig p o ile was accep ed as a line shape model, he ins umen unc ion was conside ed as well. Wo k by A. P edoi-C oss e al. [21] was pe o med using a simila ins umen a ion as in Re . [19], bu mo e ad ance i ing unc ions (line p o iles) we e applied, which lead o a signi ican lowe ing o he unce ain ies. Re . [19] clea ly demons a es, ha accoun ing o he speed dependence and line mixing is necessa y, and a simple symme ic Voig unc ion does no p o ide an accu a e desc ip ion o he line shape. This app oach was la e expanded o a la ge J-in e al as well as o h ee CO iso opologues in Re . [7]. Table 1. Summa y o he expe imen al wo ks, ocused on he in ensi y measu emen s in he undamen al band o CO. Rela i e unce ain ies in he las column co espond o a s anda d de ia ion (𝑘 = 1). Re e ence Yea Technique T ansi ions/Bands Iso opologue u(S)/S (%) [19] 2002 FTIR P23-R25 12C16O ~ 0.5 o s ong lines [20] 2007 TDLAS R9, R10, R17, R18 12C16O 4 (only o R9, R10) [21] 2016 FTIR P22-R22 12C16O Fi unce ain ies below 0.1 [7] 2018 FTIR P33-R38 12C16O 13C16O, 12C18O, 13C18O 0.04 a m = 20 o 0.07 a m = 30, less han 0.15% o m = 40 1-2% [22] 2023 TDLAS P20 12C16O 3 Lase -based measu emen s o P20 in [22] and R9, R10 [20] yielded in ensi y wi h 3% and 4% unce ain y, espec i ely. I is a much la ge alue han a ypical mul i-spec um i o a ull band [7, 19, 21] can p o ide, bu he measu emen s emain an impo an c oss-check be ween di e en me hods. I is wo h no ing, ha Table 1 in Re . [22] is a good e e ence sou ce o he expe imen al wo ks dedica ed o he de elopmen o a lase -based CO senso . 6 3.2 Line in ensi y o CO a 2.3 µm Fi s o e one o CO was measu ed essen ially by he b oadband FT-based echniques. Rela i ely ecen publica ions, epo ing expe imen al in ensi ies, a e lis ed in Table 2. Table 2. Summa y o he expe imen al wo ks, ocused on he in ensi y measu emen s in he i s o e one o CO. Rela i e unce ain ies in he las column co espond o a s anda d de ia ion (𝑘 = 1). Re e ence Yea Technique T ansi ions/Bands Iso opologue u(S)/S (%) [19] 2002 FTIR P24-R23 12C16O ~ 0.7 o s ong lines [13] 2003 FTIR P23-R22 12C16O 0.026 o in eg a ed in ensi y a 296 K* [23] 2012 FTIR P29-R29 P29-R29 12C16O 13C16O, 12C18O, 13C18O 0.05 o |𝑚|<20** Announced o be published la e [24] 2017 FTIR P24-R23 2C16O 0.05 o s ong lines * Re [13] epo s only s anda d de ia ions o ansi ion dipole momen s, which a e, possibly, do no con ain c oss-co ela ions wi h o he pa ame e s and appea unde es ima ed (o de o magni ude o 0.005%). Re . [19] epo s no only a la ge se o spec oscopic pa ame e s o he undamen al band, bu o he i s o e one as well. Wo k by B aul e al. [13] on sel -b oadening and shi ing o CO, which ollowed Re . [19] in quick succession, epo ed a new se o HR spec a a oom empe a u es, and an obse a ion ha he line asymme ies (de ia ions om Voigh p o iles) canno be igno ed i high accu acies a e a ge ed. A long lis o line p o iles was used, s a ing he impo ance o speed dependence and line mixing o he modelling. In ensi ies in Re . [19] a e 4.2% smalle han in he con empo a y e sion o HITRAN, which lead o he 2004 upda e o CO line lis in HITRAN 2004. All ollowing s udies use asymme ic p o iles. Figu e 3-2 T ansi ion momen s o he second o e one; open ci cles e ie ed om mul ispec um i , line om He man–Wallis ac o i . The igu e is copied om Re . [[13]] Recen ly Reed e al. had shown [29] ha he e is an e ec o in ensi y deple ion o he low J lines in he second o e one due o he in e molecula in e ac ion (inelas ic collisions). Figu e 1 in Re . [28] is ano he ep esen a ion o he same di e ence be ween he calcula ions o a ee molecule and expe imen al esul s. The same e ec should be de ec able o all o he bands, and i is: upon an inspec ion o Figu e 5 in [13], one can see ha he dipole ma ix elemen s in he band cen e de ia e e y sligh ly, bu sys ema ically o he He man-Wallis pa abolic i . Such beha iou is ypical o many molecules, o example, o hyd ogen halides, bu i emains de oid o a en ion o he mos sys ems 7 A e y ex ensi e s udy by De i e al. [23] uses wo spec ome e s, di e en cells, p essu es and empe a u es, as well as sample composi ions (nea gas and ai -b oadened CO, di e en iso opic en ichmen ). To al o 26 spec a we e i ed simul aneously. The au ho s s a e ha he usage o all da a se was essen ial o he low unce ain y o he de i ed pa ame e s. The manusc ip by Es eki e al. [24] ocuses p ima ily on shi ing and b oadening coe icien s a 298 K in he i s o e one, bu i epo s he line s eng hs as well. I is shown ha speed-dependen Voig p o ile yields smalle unce ain ies. The au ho s, simila o Re s. [13] and [23], claim achie ing in ensi ies below ~ 0.05 %. One should no e ha all wo ks, men ioned he e (Table 2), epo de ia ions among hem and majo da abases, which go abo e unce ain y ma gins. In Re . [24] he de ia ions o he epo ed in ensi ies amoun o c.a. 1.01 o HITRAN 2012 and 0.94 o GEISA 2015 [ 25 ]. I shows ha ega dless o he e o s, he e a e s ill some un esol ed issues. 3.3 Line in ensi y o CO a 1.57 µm Second o e one (Figu e 3-4) is o en subjec ed o expe imen al in es iga ions. A selec ion o ecen s udies in ol ing in ensi y analysis is lis ed in Table 3. Olde wo ks can be ound in he e e ence sec ions o a icles in Table 3. The o e one band is s ill in he ange o equencies, whe e con en ional FT spec ome e s a e e icien . Due o he band’s weakness, long abso p ion pa hs and ela i ely high p essu es a e needed, bo h o which a e easie o con ol o de e mine han hose pa ame e s, necessa y o he abso p ion measu emen s in he undamen al egion. I means ha smalle unce ain ies can be eached. In he b oadband s udy o he main iso opologue by Sung e al. [14] he pa h o 12.8 m is used whe eas a ecen a icle by Bo ko e al. [27] a mul i-pass cell wi h 30 m base uned up o 1.057 km. As a esul s Re . [27] epo s he esul s o six iso opologues o CO as well as he ho ansi ion (41). The ib a ional equency is high enough ha he lase -based me hods can be applied [8, 26, 28, 29, 30]. I gi es a possibili y o c oss-checking he esul s, ob ained by di e en echniques, which helps o pinpoin echnique- ela ed biases. An imp essi e example o such in e compa ison, en iched by ab ini io calcula ions is Re . [28], whe e he esul s o expe imen al s udies as well as he calcula ions ag ee on he le el o 0.1% In all cases he measu emen s we e pe o med a he empe a u es, close o 298 K. Expe imen al alues can be ound in he supplemen al ma e ial o his a icle [28]. High accu acy o he spec al da a in 1.57 m egion allowed Reed e al. [29] o in es iga e he impac o in e molecula in e ac ions on in ensi ies o ee molecules e en a he sub a mosphe ic p essu es. Line in ensi ies (a ea unde he lines) we e shown o dec ease wi h ising p essu e o ni ogen and emain cons an in case helium was used as a bu e gas (see Figu e 3-3, which is also Figu e 1 in [29]). I complies wi h he s onge in e ac ion o CO wi h ni ogen due o he p esence o quad upole momen and a la ge pola izabili y han hose o He. The lines wi h small o a ional quan um numbe s a ec ed in a la ge ex en , since he aniso opy o he in e ac ions is mo e p onounced. Simila e ec s we e obse ed du ing he pas decades o many abso be s and pe u be s, bu a signi ican ly highe Figu e 3-3. P essu e dependence o he ela i e di e ences in he in eg a ed line shapes o (30) band R-b anch ansi ions o CO, aken om Re . [29]. 8 p essu es. Now he echnology allows o see i (and subsequen ly ake accoun ) e en a ypical a mosphe ic condi ions. Table 3. Summa y o he expe imen al wo ks, ocused on he in ensi y measu emen s in he second o e one o CO. Rela i e unce ain ies in he las column co espond o a s anda d de ia ion (𝑘 = 1). Re e ence Yea Technique T ansi ions/Bands Iso opologue u(S)/S (%) [14] 2004 FTIR P25 o R25 12C16O 0.1-0.7 (a 298 K) [26] 2013 FS-CRDS P27, P28 P14, P15 o (41) R0-R2 P15, P14 P1, P2 12C16O 12C16O 12C18O 12C17O 13C16O 0.6 in mos cases [8] 2019 CMDS R23 12C16O 0.07 [27] 2020 FTIR Up o 𝐽=41 o 12C16O 12C16O, 13C16O, 12C18O, 12C17O, 13C18O, 13C17O (in na u al abundance) 2-2.5 o s ong unsa u a ed lines o 12C16O [28] 2022 CMDS CRDS FTIR P27, R23, R26-R29 P27, R23, R26-R29 P22-R22 12C16O 0.1-0.12 NCU 0.09-0.18 NIST 0.13 PTB [29] 2023 CRDS R1, R3, R5, R7 12C16O <0.1 [30] 2024 CRDS CMDS R23, R25-R31 12C16O 0.07 o R27, 0.08 o R27 Figu e 3-4. Spec um o he second o e one o CO a 300 K, measu ed a PTB du ing P iSpecTemp p ojec . 15 The line in ensi ies in he ABSCO 5.1 da abase [ 77 ] o he 30013 band a e da a om Re . [ 78 ] escaled by 1.4% and hey a e 0.4%-0.9% la ge han DLR in ensi ies. These di e ences a e sys ema ic wi h o a ional quan um numbe J – hey inc ease wi h J as shown in Fig. 18 o Re . [75]. On he o he hand, NIST and DLR da a he e is no clea end o he in ensi y a ios wi h J. Figu e 0-3. Ra ios o DLR [75] o NIST [71] line in ensi ies and hei weigh ed a e ages o CO2 bands 30014, 30013, and 30012. Adop ed om Fig. 17 o Re . [75]. Ab ini io dipole momen su ace epo ed in Ames-2021 [ 79 ] p o ides CO2 line in ensi ies wi h a ew pe mille le el ag eemen wi h NIST and DLR esul s. This compa ison is shown in Fig. 3 (adop ed om Fig. 4 o Re . [79]. The mean ela i e di e ences be ween NIST and Ames a e 0.2 ‰ o (30012) and 2.39 ‰ o (30013) bands and co esponding di e ences be ween DLR and Ames a e -5.03 ‰ and 0.5 ‰. Figu e 0-4. Rela i e di e ences be ween expe imen al ( NIST [71] and DLR [75]) and heo e ical Ames-2021 [79] line in ensi ies o 12C16O2 o di e en IR bands. Adop ed om Fig. 4 o Re . [79]. The line-shape pa ame e s a e a ailable o he Voig and quad a ic speed-dependen Voig p o iles. The line- mixing pa ame e s Y a e also a ailable oge he wi h i s empe a u e-dependence exponen . Mos o he ai - b oadened and some sel -b oadened pa ame e s (γ_ai , n_ai , n_sel , y_sel , y_ai , γ_SDV_0_ai _296, n_SDV_ai _296, γ_SDV_2_ai _296, δ_SDV_0_ai _296, n_SDV_sel _296, δ_SDV_0_sel _296, Y_SDV_ai _296, Y_SDV_sel _296, n_ γ_SDV_2_ai _296, n_Y_SDV_ai _296) a e es ima ed as explained in Re . [ 80 ]. In Re . [80], he ai - and sel -b oadening and hei empe a u e dependencies we e e alua ed based on a ailable expe imen al da a. The p essu e shi pa ame e s we e calcula ed wi h a semi-empi ical app oach based on a ailable expe imen al da a. These line-shape pa ame e s we e used o calcula ing he i s -o de line-mixing. The emaining sel -b oadening pa ame e s a e: γ_sel om Pade app oxima ion o he da a a ailable in [ 81 , 82 , 75, 80] as desc ibed in Re . [ 83 ], δ_ai om Re . [ 84 ], δ_sel , γ_SDV_0_sel _296, γ_SDV_2_sel _296 om Re . [75]. Compa ison o sel -b oadening and shi ing be ween [75], [80] and [78] is shown in [75]. The b oadening γ_0_sel ag ee wi hin 1% - 2%, and he speed-dependen b oadening γ_2_sel di e by up o 30% - 40% be ween hese h ee sou ces. 16 4 Oxygen, O2 4.1 A-band o O2 (0.76 µm) The A-band o molecula oxygen (O2) is one o he bands a ising om he 𝑏1Σ𝑔 + ← 𝑋3Σ𝑔 − elec onic ansi ion. The ansi ion is elec ic dipole and spin o bidden, bu magne ic dipole allowed. Fo he A-band, he ib a ional s a e emains unchanged, leading o an abso p ion band cen e ed a 762 nm (13 122 cm–1), see Figu e 4-1. The p ac ical impo ance o he oxygen A-band s ems om he needs o a mosphe ic emo e sensing. Owing o i s well-known and uni o m mixing a io o e he ull ange o a mosphe ic condi ions, O2 is used o calib a e in ensi ies o a mosphe ic spec a aken by sa elli e and g ound-based ins umen s [ 85 ]. The A-band is pa icula ly impo an because i is la gely ee o spec al in e e ences om o he a mosphe ic species, and many o he A-band ansi ions a e ela i ely weak and do no sa u a e o long pa hleng hs [ 86 ]. The s ingen p ecision equi emen s o CO2 moni o ing ha e mo i a ed he wo k owa ds e e -mo e accu a e O2 A-band in ensi y measu emen s [85, 87 ]. Figu e 4-1. O e iew o he abso p ion spec um o oxygen in he A-band (measu ed a PTB). The o a ional ene gy le els o molecula oxygen a e desc ibed by he quan um numbe s 𝐽 and 𝑁, whe e 𝑁 is he o a ional angula momen um and 𝐽 is he o al angula momen um: 𝐽 = 𝑁 + 𝑆, wi h 𝑆 deno ing he spin angula momen um. The iple (𝑆 = 1) g ound s a e has o a ional le els 𝐽´´ = 𝑁´´, 𝑁´´ ± 1, while he exci ed elec onic s a e 𝑏 is a single s a e (𝑆 = 0) wi h o a ional le els 𝐽´ = 𝑁´. As a esul , ou ypes o ansi ions (b anches) appea , labeled Δ𝑁Δ𝐽 : 𝑃𝑃 , 𝑃𝑄 , 𝑅𝑄 and 𝑅𝑅 , whe e 𝑃, 𝑄, and 𝑅 deno e angula momen um quan um numbe changes o -1, 0, and +1, espec i ely. T ansi ions 𝑃𝑃(𝑁´´, 𝐽´´ = 𝑁´´ + 1) and 𝑃𝑄(𝑁´´, 𝐽´´ = 𝑁´´ − 1) o m he 𝑃 b anch wi h abou 2 cm−1 line sepa a ion. T ansi ions 𝑅𝑅 and 𝑅𝑄 o m he 𝑅 b anch wi h a dec easing line sepa a ion o highe 𝐽, leading o a bandhead a abou 13 156 cm- 1. Indi idual ansi ions a e labeled Δ𝑁 𝑁´´Δ𝐽 𝐽´´. Fo example, P7Q6 deno es a ansi ion ha s a s om s a e 𝑁´´ = 7, 𝐽´´ = 6 and o which he angula momen um changes a e Δ𝑁 = −1, Δ𝐽 = 0. Angula momen um index 𝑚 is o en used when plo ing he line in ensi ies as a unc ion o he ini ial s a e – as an example, see Figu e 4-2. Fo he PP and PQ b anches he index is de ined 𝑚 = −𝐽´´ and o he RR and RQ b anches i is 𝑚 = 𝐽´´ + 1 [86]. Key pape s epo ing O2 A-band line in ensi ies and o he pa ame e s a e lis ed in Table 7. Signi ican ly educed unce ain ies o he line in ensi ies ha e been ob ained a e he HITRAN 2008 upda e. The mos ecen (2008 onwa ds) expe imen al da a a e la gely om he equency-s abilized ca i y ing-down spec oscopy (FS-CRDS) measu emen s o he Hodges g oup (NIST) [ 88 , 89 ,86, 90 ]. The i s FS-CRDS measu emen s ocused on he P b anch [88,90], including a e O2 iso opologues [89]. In 2010-2011 he g oup ex ended hei s udy o he R b anch, measu ing se e al lines o no only he main iso opologue [86] bu also o a e iso opologues [ 91 ]. Some o he newe line lis s include Dicke na owing pa ame e s, which allow o 13000 13050 13100 13150 0 5 10 15 Abso p ion c oss sec ion [cm-/a m]/10-4 Wa enumbe [cm-] A-band o O2 17 calcula ion o he Gala y line p o ile and co ec ed a calcula ion e o in he HITRAN da abase which led he O2 line in ensi ies o ha e an inco ec equency dependence [ 92 ]. Recen con ibu ions ha e highligh ed he impo ance o collision-induced abso p ion (CIA) and line mixing e ec s, wi h an e o o upg ade he Abso p ion coe icien (ABSCO) look-up ables used o O bi ing Ca bon Obse a o y (OCO) missions [85,87,77]. These e ec s ha e been be e cha ac e ized ia measu emen s a highe p essu es and by applying new mul ispec um i ing so wa e wi h sophis ica ed line-shape models such as Rau ian and speed-dependen Voig ; see D ouin e al. [85], which also includes discussion abou Gala y s. speed-depend line shape models and men ions ongoing e o s on applying Ha mann-T an p o ile. De ailed compa isons o di e en line shape models (Gala y, speed-dependen Voig & Rau ian) can also be ound in he pape o P edoi-C oss e al., which epo s line in ensi ies and o he pa ame e s ob ained om mul ispec um i s o high- esolu ion FTS measu emen s [ 93 ]. The 2020 con ibu ion o Payne e al. combines ea lie FS-CRDS measu emen s wi h new FT-CRDS and Fou ie T ans o m Spec oscopy (FTS) measu emen s [77]. These ha e been included o p o ide ull band co e age and mo e comp ehensi e in o ma ion a a ious empe a u es and p essu es. I is wo h poin ing ou he discussion in sec ion 2.3.2. which s a es “The inspec ion e ealed and o e looked inconsis ency be ween he FTRS and CRDS in p io wo k o se e al pe cen , as well as a simila inconsis ency be ween he ‘new’ [77] CRDS and he p io CRDS da a in his same egion…” hus sugges ing ha he e is need o u he sc u iny o he oxygen A-band line in ensi ies, he P-b anch in pa icula . Ne e heless, he a icle [77] nicely summa izes he s a us o oxygen spec oscopy in he con ex o O bi ing Ca bon Obse a o ies and is gi en as he main e e ence in HITRAN 2020 o he da a o oxygen A-band. As o he HITRAN 2020 upda e [1], oxygen A-band line in ensi ies we e “changed up o 5% a highe J alues due o a e-assessmen o he high-J da a [88] o de e mine He man-Wallis e ms u ilized in he las wo HITRAN edi ions [86] ”; see Figu e 4-2. Figu e 4-2. Ra ios o in ensi ies om HITRAN 2020 (ABSCO 5.1) [77] compa ed wi h HITRAN 2016 [1] and HITRAN 2012 [74]. The HITRAN 2016 upda e, which u ilized a p io ABSCO elease (5.0) kep he He man- Wallis ac o s om HITRAN 2012 ixed. The changes a e due o band scaling and he applica ion o new He man-Wallis ac o s. Weake O2 abso p ion lines ha o e lap wi h he magne ic dipole A-band include he A-band elec ic quad upole ansi ions [ 94 ] and he (magne ic dipole) ho band 𝑣´ = 1 ← 𝑣´´ = 1 [ 95 ]. Al hough he elec ic quad upole ansi ions a e abou 105 imes weake han he espec i e magne ic dipole allowed ansi ions, hey can be obse ed in a mosphe ic spec a wi h up o 1 % abso bance. Some o he s onges elec ic quad upole ansi ions (wi h line in ensi ies o abou 10-29 cm molec-1) ha e been measu ed wi h FS-CRDS [94]. As o he ho band, he line in ensi ies a e in oom empe a u e abou h ee o de s o magni ude weake han hose o he A-band; se e al lines ha e ne e heless been measu ed [95]. 18 Table 7. Summa y o he expe imen al wo ks epo ing he in ensi y da a o he A-band o O2. Unce ain ies and accu acies e lec he ela i e quali y o he da ase s. Fo a de ailed in o ma ion abou unce ain y e alua ion, one should add ess o iginal sou ces. Re . Published Technique Numbe o ansi ions Iso opologues No es on he measu ed line in ensi y [96] 1987 TDLAS 54 16O2 ~1% a ia ion in lines eng hs de e mined in di e en p essu es [97] 1999 FTS+LPAC No speci ied 16O18O Accu acy: 10% [98] 1999 FTS+LPAC No speci ied 16O2 Accu acy: 0.3% [99] 2000 FTS 44 16O2 Measu emen p ecision:1% Absolu e accu acy 2% [95] 2004 NICE-OHMS 12 (16O2), 17 (16O18O) 16O2 16O18O Expe imen al p ecision: S onge lines: ~10% Weake lines: e o s ~90% [100] 2007 TDLAS ~40 16O2 A e age unce ain y: ±3% De ia ion om he da abase: -8% [93] 2008 FTS 56 16O2 Accu acy: ~1% [88] 2008 FS-CRDS 32 16O2 ~1% lowe esul s han in he da abases [89] 2009 FS-CRDS 65 (16O18O), 54 (16O17O) 16O17O, 16O18O, 17O18O, 18O2 16O18O: ~2% de ia ion o he da abase alues, 16O17O: sys ema ic o se compa ed o da abase [90] 2009 FS-CRDS 20 16O2 High J- ansi ions [86] 2010 FS-CRDS 34(R-b anch) 16O2 Rela i e s . de . 0.3% [91] 2011 FS-CRDS 100 (R-b anch) 16O17O, 16O18O, 17O2, 17O18O, 18O2 [85] 2017 FS-CRDS, FTS No speci ied 16O2 19 5 Re e ences 1 I.E. 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