Global S&T Development Trend Analysis Platform of Resources and Environment
DOI | 10.5194/acp-17-4433-2017 |
Technical note: Relating functional group measurements to carbon types for improved model-measurement comparisons of organic aerosol composition | |
Takahama, Satoshi; Ruggeri, Giulia | |
2017-04-03 | |
发表期刊 | ATMOSPHERIC CHEMISTRY AND PHYSICS
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ISSN | 1680-7316 |
EISSN | 1680-7324 |
出版年 | 2017 |
卷号 | 17期号:7 |
文章类型 | Article |
语种 | 英语 |
国家 | Switzerland |
英文摘要 | Functional group (FG) analysis provides a means by which functionalization in organic aerosol can be attributed to the abundances of its underlying molecular structures. However, performing this attribution requires additional, unobserved details about the molecular mixture to provide constraints in the estimation process. We present an approach for conceptualizing FG measurements of organic aerosol in terms of its functionalized carbon atoms. This reformulation facilitates estimation of mass recovery and biases in popular carbon-centric metrics that describe the extent of functionalization (such as oxygen to carbon ratio, organic mass to organic carbon mass ratio, and mean carbon oxidation state) for any given set of molecules and FGs analyzed. Furthermore, this approach allows development of parameterizations to more precisely estimate the organic carbon content from measured FG abundance. We use simulated photooxidation products of alpha-pinene secondary organic aerosol previously reported by Ruggeri et al. (2016) and FG measurements by Fourier transform infrared (FT-IR) spectroscopy in chamber experiments by Sax et al. (2005) to infer the relationships among molecular composition, FG composition, and metrics of organic aerosol functionalization. We find that for this simulated system, similar to 80% of the carbon atoms should be detected by FGs for which calibration models are commonly developed, and similar to 7% of the carbon atoms are undetectable by FT-IR analysis because they are not associated with vibrational modes in the infrared. Estimated biases due to undetected carbon fraction for these simulations are used to make adjustments in these carbon-centric metrics such that model-measurement differences are framed in terms of unmeasured heteroatoms (e.g., in hydroperoxide and nitrate groups for the case studied in this demonstration). The formality of this method provides framework for extending FG analysis to not only model-measurement but also instrument intercomparisons in other chemical systems. |
领域 | 地球科学 |
收录类别 | SCI-E |
WOS记录号 | WOS:000398186600003 |
WOS关键词 | TRANSFORM INFRARED-SPECTROSCOPY ; MASTER CHEMICAL MECHANISM ; MCM V3 PART ; ALPHA-PINENE ; MASS-SPECTROMETRY ; TROPOSPHERIC DEGRADATION ; SPECTROPHOTOMETRIC METHODS ; RATIO MEASUREMENTS ; OXIDATION-STATE ; EXPLICIT MODEL |
WOS类目 | Environmental Sciences ; Meteorology & Atmospheric Sciences |
WOS研究方向 | Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/31115 |
专题 | 地球科学 |
作者单位 | Swiss Fed Inst Technol Lausanne EPFL, ENAC IIE, Lausanne, Switzerland |
推荐引用方式 GB/T 7714 | Takahama, Satoshi,Ruggeri, Giulia. Technical note: Relating functional group measurements to carbon types for improved model-measurement comparisons of organic aerosol composition[J]. ATMOSPHERIC CHEMISTRY AND PHYSICS,2017,17(7). |
APA | Takahama, Satoshi,&Ruggeri, Giulia.(2017).Technical note: Relating functional group measurements to carbon types for improved model-measurement comparisons of organic aerosol composition.ATMOSPHERIC CHEMISTRY AND PHYSICS,17(7). |
MLA | Takahama, Satoshi,et al."Technical note: Relating functional group measurements to carbon types for improved model-measurement comparisons of organic aerosol composition".ATMOSPHERIC CHEMISTRY AND PHYSICS 17.7(2017). |
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