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
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