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J Chromatogr A

Title:		Investigation of partition coefficients and fingerprints of atmospheric gas- and particle-phase intermediate volatility and semi-volatile organic compounds using pixel-based approaches
Author(s):		Song K; Gong Y; Guo S; Lv D; Wang H; Wan Z; Yu Y; Tang R; Li T; Tan R; Zhu W; Shen R; Lu S;
Address:		"State Key Joint Laboratory of Environmental Simulation and Pollution Control, International Joint Laboratory for Regional Pollution Control, Ministry of Education (IJRC), College of Environmental Sciences and Engineering, Beijing, 100871, China; Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Nanjing University of Information Science & Technology, Nanjing 210044, China. State Key Joint Laboratory of Environmental Simulation and Pollution Control, International Joint Laboratory for Regional Pollution Control, Ministry of Education (IJRC), College of Environmental Sciences and Engineering, Beijing, 100871, China. State Key Joint Laboratory of Environmental Simulation and Pollution Control, International Joint Laboratory for Regional Pollution Control, Ministry of Education (IJRC), College of Environmental Sciences and Engineering, Beijing, 100871, China; Collaborative Innovation Center of Atmospheric Environment and Equipment Technology, Nanjing University of Information Science & Technology, Nanjing 210044, China. Electronic address: songguo@pku.edu.cn"
Journal Title:		J Chromatogr A
Year:		2022
Volume:		20220107
Issue:
Page Number:		462808 -
DOI:		10.1016/j.chroma.2022.462808
ISSN/ISBN:		1873-3778 (Electronic) 0021-9673 (Linking)
Abstract:		"Ambient gas- and particle-phase intermediate volatility and semi-volatile organic compounds (I/SVOCs) of Beijing were analyzed by a thermal desorption comprehensive two-dimensional gas chromatography quadrupole mass spectrometry (TD-GC x GC-qMS). A pixel-based scheme combing the integration-based approach was applied for partition coefficients estimation and fingerprints identification. Blob-by-blob recognition was firstly utilized to characterize I/SVOCs from the molecular level. 412 blobs in gas-phase and 460 blobs in particle-phase were resolved, covering a total response of 47.5% and 43.5%. A large pool of I/SVOCs was found with a large diversity of chemical classes in both gas- and particle-phase. Acids (8.5%), b-alkanes (5.8%), n-alkanes (C8-C25, 5.3%), and aromatics (4.4%) were dominant in gas-phase while esters (7.0%, including volatile chemical product compounds, VCPs), n-alkanes (C9-C34, 5.7%), acids (4.6%), and siloxanes (3.6%) were abundant in particle-phase. Air pollutants were then evaluated by a two-parameter linear free energy relationship (LFER) model, which could be further implemented in the two-dimensional volatility basis set (2D-VBS) model. Multiway principal component analysis (MPCA) and partial least squares-discriminant analysis (PLS-DA) implied that naphthalenes, phenol, propyl-benzene isomers, and oxygenated volatile organic compounds (OVOCs) were key components in the gas-phase under different pollution levels. This work gives more insight into property estimation and fingerprints identification for complex ambient samples"
Keywords:		*Air Pollutants/analysis Alkanes Esters Gas Chromatography-Mass Spectrometry *Volatile Organic Compounds/analysis Comprehensive two-dimensional gas chromatography Fingerprints Intermediate volatility organic compounds Pixel-based Semi-volatile organic com;
Notes:		"MedlineSong, Kai Gong, Yuanzheng Guo, Song Lv, Daqi Wang, Hui Wan, Zichao Yu, Ying Tang, Rongzhi Li, Tianyu Tan, Rui Zhu, Wenfei Shen, Ruizhe Lu, Sihua eng Netherlands 2022/01/16 J Chromatogr A. 2022 Feb 22; 1665:462808. doi: 10.1016/j.chroma.2022.462808. Epub 2022 Jan 7"