dataesr/scientific-paragraphs-categorization huggingface dataset:
However, we cannot completely rule out a marginal presence at the expense of some acetaldehyde. Ethenol does not have fragmentation data in NIST. -C 2 H 6 O (m/z = 46): Dimethyl ether (no. 6; LCI = 3; ARM = 3. 1) and ethanol (no. 7; LCI = 3; ARM = 4. 1) must both be present in 67P's coma with high certainty to explain the observed sum fragmentation pattern. Acetone (no. 10) contributes to the same group of signals, too (see below). Ethanol produces signals on M, M-H, and M-CH 3 (i. e. , CH 3 O on m/z = 31), while dimethyl ether shows on M and M-H. Ethanol has been identified in comet 67P previously  (Schuhmann et al. 2019b ) and has been reported for other comets  (Biver & Bockelée-Morvan 2019)  and the ISM (McGuire 2022). In the ISM, dimethyl ether has been convincingly identified (McGuire 2022), whereas for comets, only an upper limit value is available  (Biver & Bockelée-Morvan 2019).
-C 3 H 2 O (m/z = 54): 2-Propynal (no. 8; LCI = 2; ARM = 1. 7) does not match the observed M/M-H ratio well, which makes this isomer less likely to be the sole isomer contributing to the observed sum fragmentation pattern analyzed in this work. However, other isomers do not have fragmentation data in NIST and hence cannot be included in this analysis. Propynal has been reported in the ISM (McGuire 2022). -C 3 H 4 O (m/z = 56): 2-propenal (no. 9; LCI = 2; ARM = 29) is identified via M and M-H signals, but M-H cannot be explained solely by 2-propenal and needs contributions from A22, page 5 of 18 other species with higher masses. In addition, structural isomers of 2-propenal might also make a contribution. However, other isomers do not have fragmentation data in NIST and hence cannot be included in this analysis.
(2022)  reported the presence of both the normal and the iso species. -C 4 H 4 O (m/z = 68): In this work, furan (no. 14; LCI = 2; ARM = 1. 7) is identified with certainty via M, as most other isomers yield M and M-H (where no signal is observed). Only 3-butyn-2-one could partially contribute. However, M-CH 3 (m/z = 53) strongly limits its contribution. Furan has been searched for in various sources in the ISM, but to date only upper limits have been reported (see discussion below). Hänni et al. (2022)  already mentioned the presence of furan based on the dataset evaluated here, but no other detections in comets are known to date. -C 4 H 6 O (m/z = 70): 2,3-dihydrofuran (no. 15; LCI = 2; ARM = 8. 3) was identified with high certainty via M and M-H. Most likely, both isomers of dihydrofuran contribute, 2,3dihydrofuran and 2,5-dihydrofuran.
Additional contributions of other isomers, such as 2-butenal, cyclopropanecarboxaldehyde, or (Z)-1,3-butadien-1-ol, cannot be fully ruled out because they have similar fragmentation patterns. In most cases, some of the fragments are limiting. Hänni et al. (2022)  already reported the presence of dihydrofuran based on the same dataset evaluated in this work, but no other detections in comets are known to date. -C 4 H 8 O (m/z = 72): Butanal (no. 16; LCI = 3; ARM = 12) and tetrahydrofuran (THF; no. 17; LCI = 3; ARM = 64) A22, page 6 of 18 are both present with high certainty to explain the observed signals. Butanal yields M but no M-H, while THF yields M and M-H. Ethyloxirane could replace them, but the abundance would have to be very high and would lead to an overshooting M-CH 3 fragment on m/z = 57.
The position of the methyl group can be 2 or 3 and is most probably a mixture of both. Other isomers with fragmentation data in NIST do not produce M-H. Unfortunately, for 2Hand 4H-pyran, no fragmentation pattern is available, but they are expected to be present, at least in low abundance, in analogy to the furan group of molecules. -C 5 H 8 O (m/z = 84): We identified 2,3-dihydro-4methylfuran (no. 21; LCI = 3; ARM = 20) via M and M-H signals with high certainty. Other isomers with fragmentation data available in NIST do not produce significant M-H signals and are hence less likely, according to Occam's razor. -C 5 H 10 O (m/z = 86): Tetrahydropyran (no. 22; LCI = 3; ARM = 25) is identified via M and M-H signals with high certainty. Other isomers with available fragmentation data in NIST do not produce comparable M-H signals and, hence, are less likely candidates based on Occam's razor.
-C 5 H 12 O (m/z = 88): Both 1-ethoxypropane (no. 23; LCI = 3; ARM = 3. 9) and 2-methoxy-2-methylpropane (no. 24; LCI = 3; ARM = 0. 2) are needed to explain M (1-ethoxypropane) and M-H (2-methoxy-2-methylpropane). No isomer with fragmentation data available in NIST explains M and M-H simultaneously. -C 6 H 6 O (m/z = 94): Phenol (no. 25; LCI = 2; ARM = 7. 7) was identified in this work via strong M. Despite the fact that vinyl-furan has a very similar fragmentation pattern, a substantial contribution of this molecule is probably not likely because it would have to be more abundant than furan itself. However,  Hänni et al. (2022)  reported considerable abundances of benzene, which makes phenol a reasonable candidate species. We note, though, that many isomers do not have fragmentation data in NIST, and it is quite possible that one of them may fit the observed sum fragmentation pattern better or at least contribute to it.
-C 6 H 8 O (m/z = 96): With high certainty, 2,5-dimethylfuran (no. 26; LCI = 3; ARM = 11) can be identified via M, M-H, and M-CH 3. However, the positions of the two methyl groups are not clearly defined, and the contribution of isomers with other positions or an isomer mixture is possible. -C 6 H 10 O (m/z = 98): 3-methoxycyclopentene (no. 27; LCI = 3; ARM = 33) is identified via M, M-H, and M-CH 3 with high certainty. It is the only available isomer with a strong M-H signal and a reasonable candidate molecule, given the relatively high abundance of cyclopentene  (Hänni et al. 2022 ). -C 7 H 6 O (m/z = 106): Benzaldehyde (no. 28; LCI = 3; ARM = 4. 1) is identified via strong M and M-H signals with high certainty and was already mentioned in  Hänni et al. (2022). Isomers with fragmentation data available in NIST do not produce M-H and, hence, are less likely candidates.
-C 7 H 8 O (m/z = 108): Benzyl alcohol (no. 29; LCI = 1; ARM = 4. 1), identified here via strong M and M-H in the suitable ratio, was already mentioned in  Hänni et al. (2022). Benzyl alcohol is most likely part of a mixture of different structural isomers based on a substituted benzene ring, as these molecules show similar fragmentation patterns. The presence of anisole might especially add to the observed intensity on m/z = 108, which cannot be explained by benzyl alcohol alone. -C 7 H 10 O (m/z = 110): 2,3,5-trimethylfuran (no. 30; LCI = 2; ARM = 9. 3) is identified via strong M and M-H signals in a suitable ratio. The presence of this molecule is probable because other isomers with fragmentation data available from NIST do not match the observed data as well. -C 7 H 14 O (m/z = 114): 2-methylcyclohexanol (no.
31; LCI = 1; ARM = 30) is identified via strong M and absent M-H. However, several other structural isomers expose a similar fragmentation pattern and, hence, the identification comes with a low level of certainty. -C 8 H 6 O (m/z = 118): Benzofuran (no. 32; LCI = 3; ARM = 1. 9) can be identified via strong M and absent M-H signals. As other structural isomers with fragmentation data available from NIST do not match well with the observed data, we consider benzofuran to be a very likely candidate. -C 8 H 8 O (m/z = 120): 4-methylbenzaldehyde (no. 33; LCI = 2; ARM = 4. 3) is identified via strong M and M-H signals. The position of the methyl group can be 2, 3, or 4, but it cannot be distinguished in the framework of this analysis because the fragmentation patterns of the different isomers are too similar.
However, the structural isomers, acetylenediol and acetolactone, do not have fragmentation data in NIST. -C 2 H 4 O 2 (m/z = 60): Acetic acid (no. 54; LCI = 3; ARM = 11), glycolaldehyde (no. 55; LCI = 3; ARM = 44), and methyl formate (no. 56; LCI = 3; ARM = 44) are very likely present simultaneously. Acetic acid is clearly identified via strong M, M-CH 3 , and M-OH and has been previously reported to be present in comet 67P by  Schuhmann et al. (2019b). A combination of acetic acid and methyl formate and/or glycolaldehyde (identified via strong M) is necessary to explain M appropriately while not overshooting M-CH 3. Both methyl formate and glycolaldehyde have been identified in comets from the ground  (Biver & Bockelée-Morvan 2019). Notably, glycolaldehyde was quite recently identified in comet C/2014 Q2 Lovejoy  (Biver et al.
58; LCI = 3; ARM = 6. 3) via strong M. Other isomers with fragmentation data available from NIST do not have strong M signals and are thus less likely. -C 3 H 6 O 2 (m/z = 74): Propanoic acid (no. 59; LCI = 3; ARM = 39), here clearly identified via M and M-H, was already mentioned by  Hänni et al. (2022). Moreover, methyl acetate (or isomers of it) was reported to be present in comet 67P  (Schuhmann et al. 2019b ). In the ISM, ethyl formate, methyl acetate, and hydroxyacetone were detected (McGuire 2022). However, based on the data evaluated here, all three of these isomers are less favorable candidates than propanoic acid because they produce few to no M signals and no M-H signals. If present, their abundances cannot be constrained well by mass spectrometry alone. -C 3 H 8 O 2 (m/z = 76): 2-methoxyethanol (no.
60; LCI = 3; ARM = 27), methylal (no. 61; LCI = 2; ARM = 4. 0), and 1,2propanediol (no. 62; LCI = 2; ARM = 24) are most likely present simultaneously. The combination of 2-methoxyethanol (yields M and a strong C 2 H 5 O fragment on m/z = 45), 1,2-propanediol (yields M-CH 3 but no relevant M or M-H signals), and methylal (yields M-H) provides a sufficient explanation of the observed data. No other isomers with fragmentation data in the NIST, apart from 1,2-propanediol, could contribute substantially to the observed signal on m/z = 61, and only 2-methoxyethanol yields relevant M. Consequently, the presence of both of these molecules is considered likely, with 1,2-propanediol being a bit less likely than 2-methoxyethanol because the M signal can be used for identification. Methylal is identified with less confidence too, as other isomers could yield M-H signals, but for methylal, the relative intensity of M-H is greatest.
-C 4 H 4 O 2 (m/z = 84): 2(3H)-furanone (no. 63; LCI = 2; ARM = 12) is identified via a strong M signal. For the position of the reduced C atom in the furan core structure, 3H or 5H are equally possible. Also, a relevant contribution of the structural isomer 2-butynoic acid cannot be ruled out based on the similarity of the reference fragmentation patterns. Unfortunately, the structural isomers 1,4-dioxine and 1,2-dioxine do not have fragmentation data in NIST. But in analogy to the furan and pyran groups of molecules, dioxines (more likely the non-peroxide isomer) may be present too, given that dioxanes are likely present (cf. no. 66 and no. 67 below). -C 4 H 6 O 2 (m/z = 86): Cyclopropanecarboxylic acid (no. 64; LCI = 1; ARM = 12) is likely contributing to M-H, while γ-butyrolactone (no.
65; LCI = 1; ARM = 66) explains the observed M signal (and contributes to M-H). As cyclopropanecarboxylic acid does not have a relevant M signal, the reference data was normalized to M-H on m/z = 85. Other combinations of isomers are possible but slightly less likely, and many isomers with fragmentation data in NIST do not yield significant M-H. -C 4 H 8 O 2 (m/z = 88): The combination of 1,3-dioxane (no. 66; LCI = 3; ARM = 6. 2; strong M-H but no M) and 1,4-dioxane (no. 67; LCI = 3; ARM = 13; strong M but no M-H) explains the observed data well. 1,2-dioxane is a peroxide and a less stable structural isomer with no fragmentation data available from NIST. However, peroxides have been observed in comet 67P (see diethyl peroxide, no. 70, below), and we cannot rule out its contribution here. Butanoic acid (no.
68; LCI = 2; ARM = 13) is needed, in addition to the dioxane isomers, to explain M-CH 3 on m/z = 73 and is thus considered to be likely present as well. -C 4 H 10 O 2 (m/z = 90): 1-ethoxy-1-methoxyethane (no. 69; LCI = 2; ARM = 19) does not yield relevant M and is identified via M-H (normalization to M-H on m/z = 89), while diethyl peroxide (no. 70; LCI = 2; ARM = 3. 8) is identified via a strong M and does not yield significant M-H. Together, they explain the observed data well. We recall that dimethyl peroxide may also be present (see C 2 H 6 O 2 above). Methyl ethyl peroxide is not listed in NIST and hence cannot be clearly identified or ruled out. -C 5 H 4 O 2 (m/z = 96): 3-furaldehyde (no. 71; LCI = 1; ARM = 2. 2) is identified in this work via M and M-H signals. The structural isomer furfural exposes a very similar fragmentation pattern and is a possible alternative candidate.
-C 5 H 6 O 2 (m/z = 98): We identified 2-furanmethanol (no. 72; LCI = 3; ARM = 18) with high certainty via its strong M and A22, page 8 of 18 M-H signals. However, the position of the hydroxy group could be either two or three and is most likely a mixture of both. -C 5 H 8 O 2 (m/z = 100): Cyclopropanecarboxylic acid methyl ester (no. 73; LCI = 2; ARM = 2. 5) is identified via M and M-H. It is the only isomer with fragmentation data in NIST that yields significant M-H. Moreover, cyclopropanecarboxylic acid (no. 64 above) is likely present as well. -C 5 H 10 O 2 (m/z = 102): While propanoic acid ethyl ester (no. 74; LCI = 2; ARM = 15) is identified via M, 4-methyl-1,3dioxane (no. 75; LCI = 2; ARM = 20) yields M and M-CH 3. However, due to an absence of significant M, the latter fragmentation pattern had to be normalized to the M-H signal.
g. ,  Läuter et al. 2019). Variable illumination conditions are expected to play a subordinate role for the sublimation of organics. Rubin et al. (2019a)  have studied the comet's volatile bulk material farther away from the Sun when there was less sublimation from dust. They found, for instance, that formaldehyde is 152% (here: 206%), formic acid is 6. 2% (here: 36%), and acetic acid is 1. 6% (here: 11%) relative to methanol. Values from  Rubin et al. (2019a)  are closer to the values reviewed by  Biver & Bockelée-Morvan (2019). Notably, a recent study has provided reanalysis of the data collected by the time-of-flight mass spectrometer COSAC 25 minutes after the initial touchdown of Rosetta's Philae lander unit on 67P's surface. This new study, published by  Leseigneur et al. (2022) , updates previous results from  Goesmann et al.
In that sense, it is not surprising that molecules with two or even three chemical functions (especially carboxylic acid, amine, and/or alcohol functions) are particularly abundant in SOM (targeted) findings. After an acid hydrolysis extraction, this may support the idea that those species were in fact originally fragments (or monomers) bound together in larger macromolecules (or polymers). Lastly, Table  2  lists the 27 neutral organic O-bearing molecules composed of four or more atoms (radicals and disputed detections are not considered) that have been identified in the ISM to date. With a small number of exceptions, most of the molecules can be found in  McGuire (2022). For each molecule, we indicate whether or not it can be detected in the mass spectrometric dataset analyzed for this work, and if yes, we list the LCI of our identification.
Notably, the branched species are likely to contribute, but they expose very similar fragmentation patterns in terms of O-retaining fragments and, hence, cannot be distinguished clearly from the unbranched versions. From the ground, only formic acid has been observed in comets  (Biver & Bockelée-Morvan 2019). Unlike in Murchison SOM, no signals of species with three or more O atoms were identified in our dataset that could be indicative of hydroxycarboxylic acids or dicarboxylic acids. The fact that no hydroxycarboxylic acids seem to be present in comets might be explained through the aqueous alteration step in meteoritic parent bodies. It is thought that α-hydroxycarboxylic acids are produced during parent body aqueous alteration alongside α-amino acids via Strecker-cyanohydrin synthesis from carbonyl compounds and hydrogen cyanide and in the presence of ammonia  (Peltzer et al.
The relative abundance of glycolaldehyde is poorly constrained due to structural isomerism. In other comets, the following aldehydes have been observed from the ground: formaldehyde, acetaldehyde, and glycolaldehyde  (Biver & Bockelée-Morvan 2019). We observed more formaldehyde as compared to methanol, while an inverse ratio was derived from the remote observational data for both OCCs and JFCs (cf. Fig. 4 ; Biver & Bockelée-Morvan 2019). Whether or not this might indicate a local and/or temporal dust source  (Cottin et al. 2004; Cordiner et al. 2014 ) cannot be determined from this single dataset collected over a time period of just a few hours and at one specific cometocentric distance. Therefore, further investigation is necessary. In the ISM, the aldehydes propynal, propenal, and propanal have been listed as detected by  McGuire (2022) , in addition to the species that have been observed in comets.
This becomes obvious from the reports of  Biver & Bockelée-Morvan (2019)  for ethanol versus ethylene glycol (standard name: 1,2-ethanediol) in both JFCs and OCCs (cf. Fig. 4 ). Comet C/2014 Q2 (Lovejoy), where ethanol is almost twice as abundant as ethylene glycol, seems to be a bit of an exception. From our data, we find an order of magnitude more of the diol, too. The same applies to the next higher homologous series members, as propanediol is more abundant than n-propanol by almost a factor of five. If the branched and unbranched isomer of the mono-alcohol are summed up, the same factor is only three. Methanediol (CH 4 O 2 ) is not observed A22, page 13 of 18  Hänni, N. , et al. : A&A, 678, A22 (2023)  in our data, that is, there is no signal at m/z = 48 where M would be expected. However, NIST does not list fragmentation data for this molecule, which might point toward increased instability.
Peroxides (R-OO-R) From our data, diethyl peroxide seems to be present in 67P's coma, while dimethyl peroxide may or may not be present. In addition, inorganic hydrogen peroxide was observed based on DFMS data collected when the comet was still far from its perihelion  (Bieler et al. 2015). Overall, the chemical class of peroxide does not seem to be abundant among complex organic molecules, which may be due to the low stability of the peroxide bond. To date, peroxides have not been identified in the ISM, in other comets, or in Murchison SOM, as far as we know. The low stability of the O-O bond possibly impairs the detection in meteoritic SOM extracts.
Summary and conclusions In this work, we revisited 67P's inventory of O-bearing complex organic molecules previously studied by  Schuhmann et al. (2019b) , applying an Occam's razor-based approach to achieve deconvolution of the complex sum fragmentation pattern observed on 3 August 2015 by Rosetta's high-resolution mass spectrometer DFMS. Despite methodological limitations, such as the incompleteness of the NIST mass spectrometry database used as reference in this work and ambiguities related to structural isomerism, we derived a minimum of 63 C n H m O x candidate A22, page 14 of 18 molecules, roughly quintupling the number of species reported in  Schuhmann et al. (2019b). However, additional contributions from low-abundance complex organics evading mass spectrometric detection are likely.
Overall, C n H m O x species are clearly less abundant than the pure hydrocarbons also in comet 67P's coma  (Hänni et al. 2022 ); -From our work, cyclic species seem to be the more suitable candidates for explaining the data than acyclic ones, which is in contrast to ISM studies, where clearly prolate molecules are dominantly found  (McGuire 2022; McCarthy & McGuire 2021). Notably, while there is sometimes no fragmentation data on NIST for the acyclic species (e. g. , polyynes) or the M signal tends to be either weak or absent (e. g. , carbon chain species), their functionalized -commonly with a cyano group -variants possess a pronounced permanent dipole moment and are thus easy to target in space via their rotational spectra. This was discussed in more detail in  Hänni et al. (2022). As far as we know, for meteoritic SOM, the overall ratio of cyclic to acyclic species has not been studied in detail; -We also studied the abundance of branched versus unbranched alkyl chain species.
Acknowledgements. We gratefully acknowledge the work of the many engineers, technicians and scientists involved in the Rosetta mission and in the planning, construction, and operation of the ROSINA instrument in particular. Without their contributions, ROSINA would not have produced such outstanding data and scientific results. Rosetta is an ESA mission with contributions from its member states and  NASA. Work at the  University of Bern  was funded by the  Canton of Bern  and the  Swiss National Science Foundation  (  200020182418 ). S. F. W. acknowledges financial support of the  SNSF   Eccellenza Professorial Fellowship   PCEFP2_181150. M. R. C. acknowledges support from  NASA  grants  80NSSC18K1280  and  80NSSC20K0651. J. D. K. acknowledges support from the  Belgian Science Policy Office.
Notes. Original literature for the ISM species can be found in the 2021 census of McGuire (2022) , and only more recent detections are referenced specifically. Disputed detections were not considered. (a)  May or may not be present at the expense of the structural isomer(s). (b)  No reference data available from NIST. (c)  Identification tentative. (d)  Molecule may or may not be present with low relative abundance, but the fragmentation pattern does not show any significant M or M-H signals for a clear identification.
Single cell transcriptomic landscape of BM NK cells To define the BM NK cell landscape in MM patients, we generated a single-cell transcriptomic dataset of 57,822 CD38 + BM NK cells (9,146 cells from controls and 48,315 cells from MM patients; Figures  1A-C ; see Methods, Supplemental Figures  1A-B )  22. Non-paired samples were collected at diagnosis (n=19), after induction therapy (cycle 4 day 28; C4D28, n= 3), after consolidation therapy (day 100; D100, n=6), during maintenance therapy (week 25, week 52, week 105; W25, W52, W105, n=12) and at disease relapse (n=6) from transplant-eligible NDMM patients treated with bortezomib, thalidomide and dexamethasone with or without daratumumab (HOVON-131/IFM 2015-01 trial; Supplemental Table  1 , Supplemental Figure  2 )  23. After pre-processing and quality control (see Supplemental Methods), UMAP dimensionality reduction identified 7 NK cell clusters (Figures  1B-C ).
Since NK cells are functionally divided in cytotoxic CD56 bright and cytokine-producing CD56 dim NK cells  6  , we assigned clusters to these major subsets based on transcriptional features. NCAM1 transcripts (encoding CD56) are insufficiently discriminatory in single-cell transcriptomic datasets to discern CD56 dim and CD56 bright NK cells  24  (Figure  1D ), and we therefore used transcription of GZMB versus GZMK to identify the two subsets  25  (Figure  1D-E ). Differential enrichment of Granzyme B or Granzyme K protein was verified by flow cytometry (Figure  1F , gating strategy in Supplemental Figure  1C ), and further confirmed by FCGR3A (encoding CD16) transcription (Figure  1D ). As a result, cluster 0, 1 and 2 were defined as cytotoxic GZMB + CD56 dim NK cells, cluster 5 and 6 as GZMK + CD56 bright NK cells, and clusters 3 and 4 contained a mixture of these two NK cell subsets (Figure  1E ).