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Predicting the detectability of sulphur-bearing molecules in the solid phase with simulated spectra of JWST instruments

T0 review · 3 major / 5 minor · reviewed 2026-08-07 · deepseek-v4-flash

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Pith's one-line read The paper argues that JWST should be able to detect hydrogen sulphide (H2S) in dense interstellar ices and sulphur dioxide (SO2) around young stars under favourable conditions, while the S8 allotrope would remain undetectable.

desk verdict A useful lab-plus-model feasibility study with honest caveats; the new S8 and CS2 band strengths are the real goods, but the detection thresholds should be treated as idealized. read the letter →

arxiv 2502.09384 v1 pith:L3NJGVSE submitted 2025-02-13 astro-ph.GA

A. Taillard , R. Martín-Doménech , H. Carrascosa , J.A. Noble , G.M. Muñoz Caro , E. Dartois , D. Navarro-Almaida , B. Escribano
show 2 more authors
A. Sanchez-Monge A. Fuente
This is my paper · ORCID
classification astro-ph.GA
keywords interstellaricessulphur-bearingmoleculesJWSTNIRSpecandMIRIsyntheticicespectrainfraredbandstrengthsdensecloudsyoungstellarobjectsS8allotrope
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

The paper asks whether JWST can find the missing solid-phase sulphur in interstellar ices, beyond the one firmly confirmed carrier, OCS. It combines new laboratory measurements of CS2 and S8 infrared band strengths with synthetic spectra built from literature ice abundances for dense cores, low-mass young stellar objects, and massive young stellar objects, and computes 5-sigma detection thresholds at three continuum brightness levels. The central conclusion is that H2S in dense clouds and SO2 in young stellar objects should be detectable in favourable conditions, CS2 remains doubtful, and S8 will stay invisible even if all cosmic sulphur were locked in it. If right, JWST can deliver the first detections, or stringent upper limits, of H2S and SO2 in ices, giving astrochemical models their first solid-phase sulphur benchmarks.

What carries the argument

The load-bearing tool is SynthIceSpec, a synthetic ice spectrum generator that represents each solid-phase vibrational mode as a Gaussian absorption band whose optical depth follows N = (1/A) times the integrated band absorbance, with band strengths, positions, and widths taken from laboratory ice mixtures. For each target molecule, the generator adds the band to a simulated JWST spectrum, adds white noise at the rms level of recent JWST ice observations, and iteratively raises the molecular column density until the band reaches a 5-sigma signal-to-noise ratio, producing the detection thresholds for three continuum fluxes of 1, 0.1, and 0.04 mJy. The new laboratory work supplies the two missing inputs: the first measurement of the S8 band strength at 21.36 micrometres and updated band strengths for amorphous CS2 at 6.65 and 4.65 micrometres, calibrated against the crystalline value at 77 K.

What would settle it

A JWST NIRSpec and MIRI observation toward a dense cloud such as TMC-1 or Chamaeleon I that finds the H2S feature at 3.92 micrometres at an abundance below 0.5% relative to water, or that places an upper limit below that threshold, would directly test the dense-cloud claim; for S8, any credible detection of a band at 20.3 micrometres would overturn the paper's conclusion, since even the full cosmic sulphur budget yields a column density roughly ten times below the computed 5-sigma threshold.

Watch

Extended reading notes

Core claim

The paper establishes that the long-missing sulphur reservoir in dense interstellar ices could be partially visible to JWST, but only through specific carriers. Using the synthetic ice spectrum generator SynthIceSpec, which represents solid-phase absorption as sums of Gaussian bands with laboratory-derived positions, widths, and strengths, the authors simulated NIRSpec and MIRI spectra for dense clouds, low-mass young stellar objects, and massive young stellar objects, using observed mean ice abundances from the literature. New measurements provide the first reported S8 band strength of 1.5e-19 cm/molecule at 21.36 micrometres, and update the amorphous CS2 band strengths to 1.1e-16 cm/molecule at 6.65 micrometres and 2.1e-18 cm/molecule at 4.65 micrometres. From these spectra, the authors derive 5-sigma detectability thresholds: H2S at 3.92 micrometres requires roughly 0.5-17.5% relative to water depending on environment and continuum brightness, SO2 at 7.5 micrometres requires 0.08-2.1%, OCS at 4.9 micrometres requires 0.02-1.2%, and CS2 at 6.7 micrometres requires 0.06-1.6%. The paper concludes that H2S and possibly SO2 should be detectable in favourable regions, while S8 would require a column density near 3e18 molecules per square centimetre, an order of magnitude above what the full cosmic sulphur budget could provide.

Load-bearing premise

The whole threshold calculation rests on the assumption that Gaussian band parameters measured for a handful of laboratory ice mixtures represent real interstellar ices without extra absorption, scattering, or baseline effects, an assumption the paper itself flags as preventing direct comparison with observations.

Editorial extensions

If this is right

  • H2S at 3.92 micrometres should be detectable in dense clouds with bright background sources at abundances of about 0.5% relative to water, within the range predicted by gas-grain models and observed in comets.
  • SO2 at 7.5 micrometres could be detected toward low-mass and massive young stellar objects at thresholds of roughly 0.1-2% relative to water, provided overlapping bands from OCN- and complex organic molecules can be disentangled.
  • OCS at 4.9 micrometres remains the easiest sulphur carrier to detect, with thresholds on the order of 0.02-1.2% relative to water, consistent with existing detections and upper limits.
  • CS2 at 6.7 micrometres, despite its strong band strength, sits between the water and methanol bands and is deformed when mixed with water, making its detection doubtful unless its abundance exceeds roughly 0.06-1.6% relative to water.
  • S8 at 20.3 micrometres is effectively undetectable: even assuming all cosmic sulphur is locked in S8, the column density is about ten times below the computed 5-sigma threshold, and the band lies in an inefficient MIRI channel.
  • The non-detection of these molecules would imply that none of them is the main solid-phase sulphur reservoir, pointing instead to species with weaker bands, such as sulphur chains, salts, or refractory forms.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • If JWST upper limits on H2S and SO2 fall below the thresholds computed here, the main solid-phase sulphur reservoir would have to be distributed among species with very weak infrared bands or no accessible vibrational modes, such as S-chains, NH4SH salts, or refractory sulphur on grains.
  • Because the H2S band overlaps the methanol combination mode and the red wing of water, detection prospects depend strongly on line-of-sight ice composition; surveys across many lines of sight within one cloud would be needed to find the favourable patches the paper predicts.
  • The same threshold machinery could be extended to other undetected ice species, such as phosphorus-bearing or complex organic molecules, once laboratory band strengths for realistic ice mixtures become available.
  • A direct test of the synthetic spectrum approach would be to compare SynthIceSpec output against already-published JWST ice spectra for lines of sight with known compositions, checking whether Gaussian-sum predictions reproduce the observed continuum-divided band shapes before using the thresholds to claim new detections.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 5 minor

Summary. The paper combines new laboratory IR band-strength measurements of S8 (first reported value) and amorphous CS2 with literature values for H2S, OCS, and SO2, and estimates S3/S4 band strengths from DFT scaling of O3/O4 intensities. Using the SynthIceSpec tool, the authors generate synthetic NIRSpec and MIRI spectra for three representative environments (dense cloud, LYSO, MYSO) with ice compositions from Boogert et al. (2015), add white noise at a level derived from McClure et al. (2023), and compute 5σ detection thresholds for H2S, OCS, SO2, CS2 at three constant continuum fluxes (1, 0.1, 0.04 mJy), plus separate estimates for S8, S3, and S4. The main conclusions are that H2S and SO2 detections should be possible under favourable conditions, that CS2 and OCS remain challenging but plausible in some regimes, and that S8 would remain undetectable even if all cosmic sulphur were locked in that allotrope.

Significance. If the thresholds are robust, the paper provides concrete, falsifiable abundance targets for JWST searches for solid-phase sulphur carriers, which would directly address the missing-sulphur problem in dense interstellar environments. The new S8 band-strength measurement and the amorphous CS2 band strengths fill clear laboratory gaps, and the explicit comparison of thresholds with cometary abundances and gas-grain model predictions (Fig. 8) is a useful benchmark for future observations. The authors are commendably transparent about the limitations of SynthIceSpec in Sect. 3.2, stating that the tool cannot yet be compared with observations directly. The paper also makes its code repository available, which enhances reproducibility.

major comments (3)
  1. [§4, Table 2; also §4.1, §5.1, §6] The dense-cloud CS2 threshold at 0.04 mJy is internally inconsistent: the listed column density of 7.4e17 cm^-2 divided by the water column density of 9.3e18 cm^-2 is approximately 7.96%, not the 0.8% printed in Table 2 and repeated in §4.1, §5.1, and the Conclusions. This factor-of-ten error changes the interpretation of CS2 detectability at faint continuum levels: instead of the stated range 0.06%–0.8% relative to water, the faint-flux threshold would be about 8%, making CS2 essentially undetectable at 0.04 mJy under the assumed dense-cloud composition. The authors should correct the table and all derived discussion, or explain the discrepancy if the percentage was computed with a different water column density.
  2. [§4, Eq. (1) and Figs. A.1–A.3; §3.2; §6] The 5σ detection thresholds in Table 2 are derived by ratioing a noisy synthetic spectrum, built from known Gaussian band parameters and a perfectly flat continuum, against a noiseless 'clear' spectrum. The paper's own §3.2 states that SynthIceSpec neglects scattering, radiative transfer, continuum complexity, and source photosphere, and that it 'cannot be used to be compared with observations directly'; §6 further concedes that continuum subtraction and stellar photosphere were not treated. Because the central claim that H2S and SO2 are detectable rests on these thresholds, the idealized ratios must be validated with an end-to-end injection-recovery test on real JWST data or a sensitivity analysis that quantifies how correlated noise, continuum placement, and band-shape/position mismatches inflate the thresholds. This matters especially for H2S at 3.92 μm, where the synthetic peak optical depth at the 1 mJy threshold is only ~0.025 against a methanol combination-mode optical depth of ~0.4 and a possible scattering red wing of the water band (Sect. 5.1), and for SO2 at 7.5 μm in the crowded 7–8 μm region (Sect. 5.3). Without such quantification, the comparison with model and cometary abundances in Fig. 8 is likely to overstate the true detectability.
  3. [§2.3 and §5.4] The S3 and S4 band strengths used to derive the detection thresholds of 2e16 and 1e16 cm^-2 in §5.4 are estimated from DFT harmonic-approximation intensities scaled to O3/O4, and the paper acknowledges 'large uncertainties.' Additionally, the Gaussian widths for S3 and S4 are assumed equal to the measured S8 width. The statement in §5.4 that 'these smaller S allotropes could be detected if they contain about 20% to 10% of the sulphur budget' is therefore not robust to plausible variations in the assumed band strength or width. This is a secondary claim relative to the main H2S/SO2 conclusions, but the wording should be softened or supplemented with a short sensitivity test (e.g., varying the band strength and width by a factor of two) before publication.
minor comments (5)
  1. [§4.3] The text reading '1.0%, 72.9%, and 15.5%' for the MYSO H2S thresholds at 0.1 mJy is a typo; Table 2 lists 7.9%, which is also consistent with the column density listed (3.9e17 cm^-2 over 5e18 cm^-2).
  2. [§3.1] The sentence listing the constant continuum values says '(1, 0.1 and 0.01 mJy)', but Section 4 and Table 2 use 0.04 mJy as the faintest continuum; the 0.01 value appears to be a typo.
  3. [§3.3, Table A.1] In Table A.1, the H2O band at 1655.0 cm^-1 is labelled 'Libration', but this frequency corresponds to the H2O bending mode; the text in §3.3 refers to a 'water libration mode' overlapping CS2, which should be checked for consistency.
  4. [Abstract and §3.3] The abstract contains an awkward construction: 'includes vibrational absorption features of the S-carriers H2S, OCS, SO2, CS2, SO, CS, and S8 are found.' Also, §3.3 contains the typo 'prevens us' instead of 'prevents us'.
  5. [References] The reference list duplicates the entry for Calmonte et al. (2016), which appears twice; the duplicate should be removed.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the detection thresholds are forward-model sensitivity limits built from externally measured band strengths, literature ice abundances, and an external noise reference.

full rationale

The paper's derivation chain does not reduce any claimed prediction to its own inputs. The 5-sigma thresholds in Sect. 4 are obtained by a well-defined forward calculation: synthetic ice spectra are built from Gaussian band parameters fitted to published laboratory spectra (Ehrenfreund et al. 1999; Hudgins et al. 1993; Schriver-Mazzuoli et al. 2003; Jimenez-Escobar & Munoz Caro 2011; Bouwman et al. 2007, among others), ice column densities are taken from the independent compilation of Boogert et al. (2015), and the noise level is taken from the external JWST Ice Age observations of McClure et al. (2023). The new CS2 and S8 band strengths are measured in the laboratory and anchored to the literature value of Yamada & Person (1964) for CS2; the S8 non-detection conclusion follows from comparing the measured band strength with a cosmic-abundance upper limit, not from any fitted parameter. The Navarro-Almaida et al. (2020) model, which shares some authors with this paper, is used only as an input case study and as a comparison abundance set alongside comet 67P data and the independent Laas & Caselli (2019) model; the thresholds themselves do not depend on that model. The paper explicitly flags its own limitations in Sect. 3.2 ('in this state, SynthIceSpec cannot be used to be compared with observations directly') and in Sect. 6 (continuum subtraction and stellar photosphere are not treated), and it warns in Sect. 6 that the thresholds 'cannot be extrapolated to all astronomical objects' and must be recalculated for each case. These caveats are honest scope restrictions, not circular reasoning. No equation is defined in terms of its target result, no fitted quantity is renamed as a prediction, and no load-bearing claim rests solely on a self-citation.

Assumptions & free parameters 5 free parameters · 5 assumptions · 0 invented entities

The central thresholds rest on a small set of measured band strengths and a deliberately simplified spectral model. The free parameters are the assumed noise, continuum, water column, and a proxy width for S3 and S4. The axioms are the Gaussian band approximation and the neglect of radiative transfer and scattering, all explicitly acknowledged.

free parameters (5)
  • NIRSpec noise rms = 0.003 mJy
    Assumed from McClure et al. (2023) observations; directly sets the 5-sigma detection thresholds.
  • MIRI noise rms = 0.005 mJy
    Assumed from McClure et al. (2023); directly sets thresholds.
  • continuum flux levels = 1, 0.1, 0.04 mJy
    Chosen to represent bright, faint, and very faint background sources; thresholds scale inversely with flux.
  • water column density for LYSO and MYSO = 5.0e18 cm-2
    Set arbitrarily within observed ranges (Sects. 4.2 and 4.3); directly scales abundance thresholds.
  • S3 and S4 band widths = adopted from S8
    No measured widths available; S8 width used as a proxy (Sect. 5.4), adding uncertainty to their thresholds.
assumptions (5)
  • domain assumption Solid-phase IR absorption bands are approximated as sums of Gaussian profiles
    Core of SynthIceSpec (Sect. 3.1); ignores band profile complexity from mixing and structure.
  • domain assumption CS2 ice column density is constant below 110 K during warm-up
    Used to convert relative integrated absorbances into band strengths; desorption starts only above 110 K (Sect. 2.2).
  • domain assumption S8 pellet is homogeneous and the measured mass is accurate
    Basis for the first S8 band strength; only three rough cross-checks of mass (Sect. 2.1).
  • ad hoc to paper DFT harmonic approximation (CAM-B3LYP) gives reliable relative band strengths for S3 and S4 via O3/O4 scaling
    No measured values exist; the authors explicitly call it an estimation 'enough to test our model' (Sect. 2.3).
  • ad hoc to paper No radiative transfer, scattering, or gas-phase contamination affects the synthetic spectra
    Acknowledged limitation in Sect. 3.2; would change baselines and hinder identification of weak bands.

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Cite this review

Pith. "Pith review of Predicting the detectability of sulphur-bearing molecules in the solid phase with simulated spectra of JWST instruments." pith.science (2026). https://pith.science/paper/L3NJGVSE

@misc{pith2026250209384,
  author       = {Pith},
  title        = {Pith review of: Predicting the detectability of sulphur-bearing molecules in the solid phase with simulated spectra of JWST instruments},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/L3NJGVSE}},
  note         = {Machine review of arXiv:2502.09384}
}
read the original abstract

To date, gas phase observations of sulphur in dense interstellar environments have only constrained the molecular carriers of 1% of its predicted cosmic abundance. An additional 5% is known to be locked up in molecular solids in dense clouds, leaving the main reservoir of depleted sulphur in the solid phase unknown. The spectral resolution and sensitivity of the JWST could make a substantial difference in detecting part of this missing sulphur, with its wavelength coverage that includes vibrational absorption features of the S-carriers H2S, OCS, SO2, CS2, SO, CS, and S8. The aim of this study is to determine whether these molecules may be viable candidates for detection. We carried out new laboratory measurements of the IR absorption spectra of CS2 and S8 to update the IR band strength of the most intense CS2 absorption feature at 6.8 {\mu}m, as well as to determine that of S8 at 20.3 {\mu}m for the first time. These data, along with values previously reported in the literature, allow us to evaluate which S-bearing species could be potentially detected with JWST in interstellar ices. Taking the literature abundances of the major ice species determined by previous IR observations towards starless cores, LYSOs and MYSOs, we generated simulated IR spectra using the characteristics of the instruments on the JWST. Thus, we have been able to establish a case study for three stages of the star formation process. We conclude that the detection of S-bearing molecules remains challenging. Despite these obstacles, the detection of H2S and potentially SO2 should be possible in regions with favourable physical and chemical conditions. In contrast, S8 would remain undetected. Although the sensitivity of JWST is insufficient to determine the sulphur budget in the solid state, the detection of an additional icy sulphur compound (H2S, SO2) would enable us to elevate our knowledge of sulphur chemistry.

Figures

Figures reproduced from arXiv: 2502.09384 by the authors.

Figure 1
Figure 1. Most intense IR feature of S8 in the MIR corresponding [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. shows the evolution of the ∼4.65 µm (left panel) and ∼6.65 µm (right panel) CS2 IR features during warm-up of the ice sample. The ∼6.85 µm feature corresponding to 13CS2 was observed in the red wing of the main CS2 IR band. The 4.65 and 6.65 µm IR features were numerically integrated over the 2205−2110 cm−1 and 1620−1270 cm−1 ranges. The 6.85 µm feature was also numerically integrated over the 1460−1445 cm−1 range, … view at source ↗
Figure 3
Figure 3. Relative integrated absorbance of the ∼4.65 µm (blue) and ∼6.65 µm (black) features with respect to the integrated ab￾sorbance of the main (6.65 µm) CS2 IR band at 80 K as a func￾tion of the temperature. of 1.3 × 10−16 cm−1 for the 6.65 µm CS2 IR feature in a crys￾talline CS2 ice sample at 77 K (Yamada & Person 1964), the band strengths for an amorphous ice at 8 K would be 1.1 × 10−16 cm−1 /molecule and 2.1 × 10−18 … view at source ↗
Figures from the paper (5 more)
Figure 4
Figure 4. Figure 4: Calculated IR intensities of S3, S4, S8, CS2 compared to those derived for the equivalent oxygen-bearing allotropes O3 and O4. Harmonic approximation. ments that were used in SynthIceSpec, along with a first evalua￾tion of the potential overlap of IR bands of S-carrier…
Figure 5
Figure 5. Figure 5: Synthetic ice spectra of a ‘simple’ ice composition, con [PITH_FULL_IMAGE:figures/full_fig_p007_5.png]
Figure 6
Figure 6. Figure 6: Same as Fig [PITH_FULL_IMAGE:figures/full_fig_p007_6.png]
Figure 7
Figure 7. Figure 7: Sulphur allotropes detection thresholds. Top: S [PITH_FULL_IMAGE:figures/full_fig_p013_7.png]
Figure 8
Figure 8. Figure 8: Comparison between abundances with respect to water [PITH_FULL_IMAGE:figures/full_fig_p014_8.png]

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Pith tools

Reviewed August 7, 2026 · model on record in the stance chip above.