Volatile organic compounds in aquatic ecosystems – Detection, origin, significance and applications

Pozzer, Anna Caterina; Gómez, Perla A.; Weiß, Julia

doi:10.1016/j.scitotenv.2022.156155

Cited by 33 publications

(15 citation statements)

References 95 publications

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“…Cyanogen halides XCN (X = F, Cl, Br, I) are a class of molecules that have been extensively studied due to their relevance in atmospheric and combustion chemistry. [1,2] XCN molecules are important precursors for the formation of halogen oxides, which play a crucial role in the depletion of ozone in the stratosphere. [3] The photodissociation of XCN is a key process in the atmospheric chemistry of halogens and nitrogen, as it can lead to the formation of halogen atoms, which can then react with other atmospheric species, leading to the formation of halogen oxides and other reactive intermediates.…”

Section: Introductionmentioning

confidence: 99%

Core-level spectroscopy of the photodissociation process of BrCN molecule

Zhou 周,

Wang 王

2024

Chinese Phys. B

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Fewest-switches surfacing hopping (FSSH) simulations have been performed with the highlevel multi-reference electronic structure method to explore the coupled electronic and nuclear dynamics upon photoexcitation of cyanogen bromide (BrCN). The potential energy surfaces (PES) of BrCN are charted as functions of the Jacobi coordinates (R, θ). An in-depth examination of the FSSH trajectories reveals the temporal dynamics of the molecule and the population changes of the lowest twelve states during BrCN's photodissociation process, which presents a rich tapestry of dynamical information. Furthermore, the carbon K-edge X-ray absorption spectroscopy (XAS) are calculated with multi-reference inner-shell spectral simulations. The rotation of the CN fragment and the elongation of the C-Br bond are found to be the reason of the peak shifting in the XAS. Our findings offer a nuanced interpretation for inner-shell probe investigations of BrCN, setting the stage for a deeper understanding of photodissociation process of cyanogen halides molecules

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Section: Introductionmentioning

confidence: 99%

Core-level spectroscopy of the photodissociation process of BrCN molecule

Zhou 周,

Wang 王

2024

Chinese Phys. B

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“…We investigated the potential of the volatilome to provide high sensitivity detection of cyanoHABs and their toxicity [23][24][25] . The "volatilome" is the full range of low molecular weight (~ 30-272 a.m.u.)…”

Section: Introductionmentioning

confidence: 99%

The volatilome reveals toxicity, microbial composition, and indicators of ecosystem stress in a critical Oregon freshwater lake

Collart¹,

Jiang²,

Halsey

2023

Preprint

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Toxins commonly produced by cyanobacterial blooms in freshwater lakes are a serious public health problem. The conditions leading to toxin production are currently unpredictable, thereby requiring expensive sampling and monitoring programs globally. We explored the potential of volatile organic compounds (VOCs) to indicate water toxicity and microbial community composition in Upper Klamath Lake, OR. Elastic net regularization regression selected 29 of 229 detected m/z + 1 values (corresponding to unique VOCs) in models predicting microcystin toxicity that outperformed or significantly improved upon regression models based on environmental parameters, such as chlorophyll, pH, and temperature. Several m/z + 1 values are tentatively identified as epinephrine pathway metabolites, indicating organismal stress associated with microcystin production. Unique sets of m/z + 1 values were also identified by elastic net regression that predicted the relative abundance of the most dominant bacterial phyla, classes, and cyanobacterial genera. These results show that VOCs may be a key component of lake monitoring strategies.

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“…We investigated the potential of the volatilome to provide high sensitivity detection of cyanoHABs and microcystin production [23][24][25] . The "volatilome" is the full range of low molecular weight (~30 -272 a.m.u.)…”

Section: Introductionmentioning

confidence: 99%

The volatilome reveals microcystin concentration, microbial composition, and oxidative stress in a critical Oregon freshwater lake

Collart¹,

Jiang²,

Halsey

2023

Preprint

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Toxins commonly produced by cyanobacterial blooms in freshwater lakes are a serious public health problem. The conditions leading to toxin production are currently unpredictable, thereby requiring expensive sampling and monitoring programs globally. We explored the potential of volatile organic compounds (VOCs) to indicate microcystin presence and concentration, and microbial community composition in Upper Klamath Lake, OR. Elastic net regularization regression selected 29 of 229 detected m/z+1 values (corresponding to unique VOCs) in models predicting microcystin toxicity that outperformed or significantly improved upon regression models based on environmental parameters, including chlorophyll, pH, and temperature. Several m/z+1 values selected by elastic net were putatively identified as saturated fatty aldehydes (SFAs), which are important in defending cyanobacteria against oxidative stress. Unique sets of m/z+1 values were also identified by elastic net regression that predicted the relative abundance of the most dominant bacterial phyla, classes, and cyanobacterial genera. These results show that VOCs may be a key component of lake monitoring strategies.

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Volatile organic compounds in aquatic ecosystems – Detection, origin, significance and applications

Cited by 33 publications

References 95 publications

Core-level spectroscopy of the photodissociation process of BrCN molecule

Core-level spectroscopy of the photodissociation process of BrCN molecule

The volatilome reveals toxicity, microbial composition, and indicators of ecosystem stress in a critical Oregon freshwater lake

The volatilome reveals microcystin concentration, microbial composition, and oxidative stress in a critical Oregon freshwater lake

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