Investigation of partition coefficients and fingerprints of atmospheric gas- and particle-phase intermediate volatility and semi-volatile organic compounds using pixel-based approaches

Song, Kai; Gong, Yuanzheng; Guo, Song; Lv, Daqi; Wang, Hui; Wan, Zichao; Yu, Ying; Tang, Rongzhi; Li, Tianyu; Tan, Rui; Zhu, Wenfei; Shen, R.; Lü, Sihua

doi:10.1016/j.chroma.2022.462808

Cited by 20 publications

(21 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Wine types were well-separated in PCA scores space according to maturation. Song et al used pixel-based PCA followed by PLS-DA to fingerprint gas- and particle-phase volatile and semivolatile compounds . Sudol et al investigated the optimal binning size to cluster diesel fuels by PCA .…”

Section: Unsupervised Analysis Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Recent Advances in GC×GC and Chemometrics to Address Emerging Challenges in Nontargeted Analysis

et al. 2023

View full text Add to dashboard Cite

Section: Unsupervised Analysis Methodsmentioning

confidence: 99%

“…Song et al also used PLS-DA in a pixel-based approach to determine the volatile fingerprint of air pollution in Beijing . Polluted and nonpolluted air samples were analyzed using TD-GC×GC-qMS, and the chromatograms were aligned using 2DCOW.…”

Section: Supervised Analysis Methodsmentioning

confidence: 99%

Recent Advances in GC×GC and Chemometrics to Address Emerging Challenges in Nontargeted Analysis

et al. 2023

View full text Add to dashboard Cite

“…Two-dimensional correlation optimized warping (2DCOW) was utilized to align chromatograms. 53 The aligned chromatograms, which were subgrouped into "incense" and "biomass" for further PLS-DA analysis, were unfolded and then introduced to the mixOmics package. 54 A typical GC × GC chromatogram of incense burning and biomass-burning particles is exhibited in Figure S3.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

“…Chromatograms were read in network common data form (NetCDF) and then smoothed and baseline-corrected. Two-dimensional correlation optimized warping (2DCOW) was utilized to align chromatograms . The aligned chromatograms, which were subgrouped into “incense” and “biomass” for further PLS-DA analysis, were unfolded and then introduced to the mixOmics package …”

Section: Methodsmentioning

confidence: 99%

Sulfate Formation by Photosensitization in Mixed Incense Burning–Sodium Chloride Particles: Effects of RH, Light Intensity, and Aerosol Aging

Tang

Zhang

et al. 2023

Environ. Sci. Technol.

Self Cite

View full text Add to dashboard Cite

Elevated particulate sulfate concentrations have been frequently observed in coastal areas when air masses are influenced by continental emissions, especially combustion sources like biomass burning. We studied the SO2 uptake by laboratory-generated droplets containing incense smoke extracts and sodium chloride (IS–NaCl) under irradiation and found enhanced sulfate production over pure NaCl droplets, attributable to photosensitization induced by constituents in IS. Low relative humidity and high light intensity facilitated sulfate formation and increased the SO2 uptake coefficient by IS–NaCl particles. Aging of the IS particles further enhanced sulfate production, attributable to the enhanced secondary oxidant production promoted by increased proportions of nitrogen-containing CHN and oxygen- and nitrogen-containing CHON species under light and air. Experiments using model compounds of syringaldehyde, pyrazine, and 4-nitroguaiacol verified the enhancements of CHN and CHON species in sulfate formation. This work provides experimental evidence of enhanced sulfate production in laboratory-generated IS–NaCl droplets via enhanced secondary oxidant production triggered by photosensitization in multiphase oxidation processes under light and air. Our results can shed light on the possible interactions between sea salt and biomass burning aerosols in enhancing sulfate production.

show abstract

“…The calibration of the GC×GC model (eq ) was performed theoretically by using a set of 79 nonpolar model chemicals for 32 properties, followed by experimental validation by using a set of 52 nonpolar chemicals analyzed on the GC×GC instrument. log nobreak0em.25em⁡ K = λ 1 u 1 , i + λ 2 u 2 , i + λ 3 Here λ 1 ,λ 2 , and λ 3 are partitioning system-specific parameters. The GC×GC model, demonstrated as a powerful tool in previous studies ,,,− enables direct estimation of properties for detected nonpolar compounds in environmental mixtures. Nevertheless, to date, this approach remains unexplored for mapping K ab values onto GC×GC chromatograms, presenting a significant opportunity for further investigation and advancement.…”

Section: Introductionmentioning

confidence: 99%

Novel Models for Accurate Estimation of Air–Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds

Aakash,

Kulsoom,

Khan

et al. 2023

J. Chem. Inf. Model.

View full text Add to dashboard Cite

The air-blood partition coefficient (K ab ) is extensively employed in human health risk assessment for chemical exposure. However, current K ab estimation approaches either require an extensive number of parameters or lack precision. In this study, we present two novel and parsimonious models to accurately estimate K ab values for individual neutral organic compounds, as well as their complex mixtures. The first model, termed the GC×GC model, was developed based on the retention times of nonpolar chemical analytes on comprehensive two-dimensional gas chromatography (GC×GC). This model is unique in its ability to estimate the K ab values for complex mixtures of nonpolar organic chemicals. The GC×GC model successfully accounted for the K ab variance (R 2 = 0.97) and demonstrated strong prediction power (RMSE = 0.31 log unit) for an independent set of nonpolar chemical analytes. Overall, the GC×GC model can be used to estimate K ab values for complex mixtures of neutral organic compounds. The second model, termed the partition model (PM), is based on two types of partition coefficients: octanol to water (K ow ) and air to water (K aw ). The PM was able to effectively account for the variability in K ab data (n = 344), yielding an R 2 value of 0.93 and rootmean-square error (RMSE) of 0.34 log unit. The predictive power and explanatory performance of the PM were found to be comparable to those of the parameter-intensive Abraham solvation models (ASMs). Additionally, the PM can be integrated into the software EPI Suite, which is widely used in chemical risk assessment for initial screening. The PM provides quick and reliable estimation of K ab compared to ASMs, while the GC×GC model is uniquely suited for estimating K ab values for complex mixtures of neutral organic compounds. In summary, our study introduces two novel and parsimonious models for the accurate estimation of K ab values for both individual compounds and complex mixtures.

show abstract

Investigation of partition coefficients and fingerprints of atmospheric gas- and particle-phase intermediate volatility and semi-volatile organic compounds using pixel-based approaches

Cited by 20 publications

References 48 publications

Recent Advances in GC×GC and Chemometrics to Address Emerging Challenges in Nontargeted Analysis

Recent Advances in GC×GC and Chemometrics to Address Emerging Challenges in Nontargeted Analysis

Sulfate Formation by Photosensitization in Mixed Incense Burning–Sodium Chloride Particles: Effects of RH, Light Intensity, and Aerosol Aging

Novel Models for Accurate Estimation of Air–Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds

Contact Info

Product

Resources

About