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f | 1 | { | f | 1 | { |
2 | "author": "Saathoff, Harald", | 2 | "author": "Saathoff, Harald", | ||
3 | "author_email": "", | 3 | "author_email": "", | ||
4 | "creator_user_id": "17755db4-395a-4b3b-ac09-e8e3484ca700", | 4 | "creator_user_id": "17755db4-395a-4b3b-ac09-e8e3484ca700", | ||
5 | "doi": "10.35097/1466", | 5 | "doi": "10.35097/1466", | ||
6 | "doi_date_published": "2023", | 6 | "doi_date_published": "2023", | ||
7 | "doi_publisher": "", | 7 | "doi_publisher": "", | ||
8 | "doi_status": "True", | 8 | "doi_status": "True", | ||
9 | "extra_authors": [ | 9 | "extra_authors": [ | ||
10 | { | 10 | { | ||
11 | "extra_author": "Leisner, Thomas", | 11 | "extra_author": "Leisner, Thomas", | ||
12 | "orcid": "0000-0001-9693-7671" | 12 | "orcid": "0000-0001-9693-7671" | ||
13 | }, | 13 | }, | ||
14 | { | 14 | { | ||
15 | "extra_author": "M\u00f6hler, Ottmar", | 15 | "extra_author": "M\u00f6hler, Ottmar", | ||
16 | "orcid": "" | 16 | "orcid": "" | ||
17 | }, | 17 | }, | ||
18 | { | 18 | { | ||
19 | "extra_author": "Jiang, Feng", | 19 | "extra_author": "Jiang, Feng", | ||
20 | "orcid": "" | 20 | "orcid": "" | ||
21 | }, | 21 | }, | ||
22 | { | 22 | { | ||
23 | "extra_author": "Vallon, Magdalena", | 23 | "extra_author": "Vallon, Magdalena", | ||
24 | "orcid": "" | 24 | "orcid": "" | ||
25 | }, | 25 | }, | ||
26 | { | 26 | { | ||
27 | "extra_author": "Song, Junwei", | 27 | "extra_author": "Song, Junwei", | ||
28 | "orcid": "0000-0001-5573-3154" | 28 | "orcid": "0000-0001-5573-3154" | ||
29 | }, | 29 | }, | ||
30 | { | 30 | { | ||
31 | "extra_author": "Li, Zijun", | 31 | "extra_author": "Li, Zijun", | ||
32 | "orcid": "" | 32 | "orcid": "" | ||
33 | }, | 33 | }, | ||
34 | { | 34 | { | ||
35 | "extra_author": "Buchholz, Angela", | 35 | "extra_author": "Buchholz, Angela", | ||
36 | "orcid": "" | 36 | "orcid": "" | ||
37 | }, | 37 | }, | ||
38 | { | 38 | { | ||
39 | "extra_author": "Gao, Linyu", | 39 | "extra_author": "Gao, Linyu", | ||
40 | "orcid": "0000-0001-7080-6120" | 40 | "orcid": "0000-0001-7080-6120" | ||
41 | } | 41 | } | ||
42 | ], | 42 | ], | ||
43 | "groups": [], | 43 | "groups": [], | ||
44 | "id": "89cb5ddf-463f-4259-b394-ac274febb336", | 44 | "id": "89cb5ddf-463f-4259-b394-ac274febb336", | ||
45 | "isopen": false, | 45 | "isopen": false, | ||
46 | "license_id": "CC BY-NC-SA 4.0 | 46 | "license_id": "CC BY-NC-SA 4.0 | ||
47 | Attribution-NonCommercial-ShareAlike", | 47 | Attribution-NonCommercial-ShareAlike", | ||
48 | "license_title": "CC BY-NC-SA 4.0 | 48 | "license_title": "CC BY-NC-SA 4.0 | ||
49 | Attribution-NonCommercial-ShareAlike", | 49 | Attribution-NonCommercial-ShareAlike", | ||
50 | "metadata_created": "2023-08-04T08:50:50.842924", | 50 | "metadata_created": "2023-08-04T08:50:50.842924", | ||
t | 51 | "metadata_modified": "2023-08-04T08:50:50.842930", | t | 51 | "metadata_modified": "2023-08-04T08:52:05.471234", |
52 | "name": "rdr-doi-10-35097-1466", | 52 | "name": "rdr-doi-10-35097-1466", | ||
53 | "notes": "Abstract: We investigated secondary organic aerosol (SOA) | 53 | "notes": "Abstract: We investigated secondary organic aerosol (SOA) | ||
54 | from \u03b2-caryophyllene oxidation generated over 213-313 K from | 54 | from \u03b2-caryophyllene oxidation generated over 213-313 K from | ||
55 | ozonolysis. Positive matrix factorization (PMF) was used to | 55 | ozonolysis. Positive matrix factorization (PMF) was used to | ||
56 | deconvolute the desorption data (thermograms) of SOA products detected | 56 | deconvolute the desorption data (thermograms) of SOA products detected | ||
57 | by a chemical ionization mass spectrometer (FIGAERO-CIMS). A | 57 | by a chemical ionization mass spectrometer (FIGAERO-CIMS). A | ||
58 | non-monotonic dependence of particle volatility (saturation | 58 | non-monotonic dependence of particle volatility (saturation | ||
59 | concentration at 298 K, C_298K^*) on formation temperature (213-313 K) | 59 | concentration at 298 K, C_298K^*) on formation temperature (213-313 K) | ||
60 | was observed, primarily due to temperature-dependent formation | 60 | was observed, primarily due to temperature-dependent formation | ||
61 | pathways of \u03b2-caryophyllene oxidation products. The PMF analysis | 61 | pathways of \u03b2-caryophyllene oxidation products. The PMF analysis | ||
62 | grouped detected ions into 11 compound groups (factors) with | 62 | grouped detected ions into 11 compound groups (factors) with | ||
63 | characteristic volatility. These compound groups act as indicators for | 63 | characteristic volatility. These compound groups act as indicators for | ||
64 | the underlying SOA formation mechanisms. Their different temperature | 64 | the underlying SOA formation mechanisms. Their different temperature | ||
65 | response revealed that the relevant chemical pathways (e.g., | 65 | response revealed that the relevant chemical pathways (e.g., | ||
66 | autoxidation, oligomer formation, and isomer formation) had distinct | 66 | autoxidation, oligomer formation, and isomer formation) had distinct | ||
67 | optimal temperatures between 213\u2013313 K, significantly beyond the | 67 | optimal temperatures between 213\u2013313 K, significantly beyond the | ||
68 | effect of temperature-dependent partitioning. Furthermore, | 68 | effect of temperature-dependent partitioning. Furthermore, | ||
69 | PMF-resolved volatility groups were compared with volatility basis set | 69 | PMF-resolved volatility groups were compared with volatility basis set | ||
70 | (VBS) distributions based on different vapor pressure estimation | 70 | (VBS) distributions based on different vapor pressure estimation | ||
71 | methods. The variation of the volatilities predicted by different | 71 | methods. The variation of the volatilities predicted by different | ||
72 | methods is affected by highly oxidation oxygenated molecules, isomers | 72 | methods is affected by highly oxidation oxygenated molecules, isomers | ||
73 | and thermal decomposition of oligomers with long carbon chains. This | 73 | and thermal decomposition of oligomers with long carbon chains. This | ||
74 | work distinguishes multiple isomers and identifies compound groups of | 74 | work distinguishes multiple isomers and identifies compound groups of | ||
75 | varying volatility, providing new insights into the | 75 | varying volatility, providing new insights into the | ||
76 | temperature-dependent formation mechanisms of | 76 | temperature-dependent formation mechanisms of | ||
77 | \u03b2-caryophyllene-derived SOA particles.\r\nTechnicalRemarks: Data | 77 | \u03b2-caryophyllene-derived SOA particles.\r\nTechnicalRemarks: Data | ||
78 | related to: \u201cVolatility of secondary organic aerosol from | 78 | related to: \u201cVolatility of secondary organic aerosol from | ||
79 | \u03b2-caryophyllene ozonolysis between 213-313 K\u201d by Gao et al., | 79 | \u03b2-caryophyllene ozonolysis between 213-313 K\u201d by Gao et al., | ||
80 | Environ. Sci. & Technol., 2023.\r\n\r\n1. Excel file | 80 | Environ. Sci. & Technol., 2023.\r\n\r\n1. Excel file | ||
81 | \u201cData_manuscript_Gao_EST_2023\u201d includes:\r\nFigure 1. Mass | 81 | \u201cData_manuscript_Gao_EST_2023\u201d includes:\r\nFigure 1. Mass | ||
82 | spectra and sum thermogram of SOA at 213 K - 313 K. \r\nNotes: Mass | 82 | spectra and sum thermogram of SOA at 213 K - 313 K. \r\nNotes: Mass | ||
83 | spectra are reprinted with permission under the terms of the Creative | 83 | spectra are reprinted with permission under the terms of the Creative | ||
84 | Commons Attribution 4.0 License1. Copyright 2022 L. Gao. (KITopen-ID: | 84 | Commons Attribution 4.0 License1. Copyright 2022 L. Gao. (KITopen-ID: | ||
85 | 1000144632).\r\nFigure 2. Fixed-peak gaussian fit for C15H24O3I- at | 85 | 1000144632).\r\nFigure 2. Fixed-peak gaussian fit for C15H24O3I- at | ||
86 | the 213 K, 243 K, 273 K, and 298 K.\r\nNotes: The 6-peak gaussian | 86 | the 213 K, 243 K, 273 K, and 298 K.\r\nNotes: The 6-peak gaussian | ||
87 | fitting is done using a home made code in MATLAB2018b. The relative | 87 | fitting is done using a home made code in MATLAB2018b. The relative | ||
88 | fitting error is 1.4%, 2.0%, 1.4%, and 20.1% for SOA213K, SOA243K, | 88 | fitting error is 1.4%, 2.0%, 1.4%, and 20.1% for SOA213K, SOA243K, | ||
89 | SOA273K and SOA298K, respectively.\r\nFigure 3. Factor contribution to | 89 | SOA273K and SOA298K, respectively.\r\nFigure 3. Factor contribution to | ||
90 | \u03b2-caryophyllene SOA at five formation temperatures.\r\nFigure 4. | 90 | \u03b2-caryophyllene SOA at five formation temperatures.\r\nFigure 4. | ||
91 | One-dimensional volatility basis set (1D-VBS) based on the volatility | 91 | One-dimensional volatility basis set (1D-VBS) based on the volatility | ||
92 | calibration and formula method for SOA formed at temperatures (from | 92 | calibration and formula method for SOA formed at temperatures (from | ||
93 | top to bottom) of 213 K - 313 K.\r\nNotes: The estimation of | 93 | top to bottom) of 213 K - 313 K.\r\nNotes: The estimation of | ||
94 | volatility (log10C* at 298 K, log10Csat at 298 K) can be found in the | 94 | volatility (log10C* at 298 K, log10Csat at 298 K) can be found in the | ||
95 | Experimental Section in the manuscript.\r\nTable 1. Summary on the | 95 | Experimental Section in the manuscript.\r\nTable 1. Summary on the | ||
96 | average molecule formula, molecular weight (MW), O:C, OSC, and Tmax of | 96 | average molecule formula, molecular weight (MW), O:C, OSC, and Tmax of | ||
97 | 12 PMF factors.\r\nNotes: The error of the 12-factor PMF solution can | 97 | 12 PMF factors.\r\nNotes: The error of the 12-factor PMF solution can | ||
98 | be found in Figure S7 in the supplement.\r\n\r\n2. Excel file | 98 | be found in Figure S7 in the supplement.\r\n\r\n2. Excel file | ||
99 | \u201cData_supplement_Gao_EST_2023\u201d includes:\r\nFigure S1. | 99 | \u201cData_supplement_Gao_EST_2023\u201d includes:\r\nFigure S1. | ||
100 | Correlation between temperatures of maximum desorption (Tmax) and the | 100 | Correlation between temperatures of maximum desorption (Tmax) and the | ||
101 | known saturation vapor pressures (VP) of seven carboxylic | 101 | known saturation vapor pressures (VP) of seven carboxylic | ||
102 | acids.\r\nFigure S2. Van-Krevelen diagram for | 102 | acids.\r\nFigure S2. Van-Krevelen diagram for | ||
103 | \u03b2-caryophyllene-dereived particles during the SOA generation | 103 | \u03b2-caryophyllene-dereived particles during the SOA generation | ||
104 | period at all temperatures from HR-AMS measurements.\r\nFigure S3. | 104 | period at all temperatures from HR-AMS measurements.\r\nFigure S3. | ||
105 | Comparison of O:C ratio, H:C ratio, and OSC of SOA particles formed at | 105 | Comparison of O:C ratio, H:C ratio, and OSC of SOA particles formed at | ||
106 | 213 K - 313 K between the measurements from HR-AMS and | 106 | 213 K - 313 K between the measurements from HR-AMS and | ||
107 | FIGAERO-CIMS.\r\nFigure S4. The contribution of C15H24O3 in both gas | 107 | FIGAERO-CIMS.\r\nFigure S4. The contribution of C15H24O3 in both gas | ||
108 | and particle phases for all SOA formation temperatures.\r\nFigure S5. | 108 | and particle phases for all SOA formation temperatures.\r\nFigure S5. | ||
109 | A 12-factor PMF solution for \u03b2-caryophyllene SOA particles at | 109 | A 12-factor PMF solution for \u03b2-caryophyllene SOA particles at | ||
110 | five temperatures. \r\nFigure S6. Q/Qexp values for the varying number | 110 | five temperatures. \r\nFigure S6. Q/Qexp values for the varying number | ||
111 | of factors in PMF solutions, and varying fpeak in a 12-factor PMF | 111 | of factors in PMF solutions, and varying fpeak in a 12-factor PMF | ||
112 | solution.\r\nFigure S7. Residual, relative residual, and Q/Qexp change | 112 | solution.\r\nFigure S7. Residual, relative residual, and Q/Qexp change | ||
113 | for all samples when varying the number of factors and fpeak | 113 | for all samples when varying the number of factors and fpeak | ||
114 | values.\r\nFigure S8. One-dimension volatility basis set (1D-VBS) | 114 | values.\r\nFigure S8. One-dimension volatility basis set (1D-VBS) | ||
115 | based on the formula method for monomers, dimers, and trimers in the | 115 | based on the formula method for monomers, dimers, and trimers in the | ||
116 | SOA particles formed at 213 K \u2013 313 K.\r\nTable S1. Compilation | 116 | SOA particles formed at 213 K \u2013 313 K.\r\nTable S1. Compilation | ||
117 | of experimental conditions, concentration of \u03b2-caryophyllene and | 117 | of experimental conditions, concentration of \u03b2-caryophyllene and | ||
118 | O3.\r\nNote: This table is reprinted with permission under the terms | 118 | O3.\r\nNote: This table is reprinted with permission under the terms | ||
119 | of the Creative Commons Attribution 4.0 CC BY License1. Copyright 2022 | 119 | of the Creative Commons Attribution 4.0 CC BY License1. Copyright 2022 | ||
120 | L. Gao. (KITopen-ID: 1000144632).\r\nTable S2. Compounds used for the | 120 | L. Gao. (KITopen-ID: 1000144632).\r\nTable S2. Compounds used for the | ||
121 | volatility calibration and saturation vapor pressures from | 121 | volatility calibration and saturation vapor pressures from | ||
122 | literature.\r\nTable S3. Compilation of O:C ratios, H:C ratios, OSC, | 122 | literature.\r\nTable S3. Compilation of O:C ratios, H:C ratios, OSC, | ||
123 | derived from FIGAERO-CIMS measurements and the Tmax of sum | 123 | derived from FIGAERO-CIMS measurements and the Tmax of sum | ||
124 | thermograms.", | 124 | thermograms.", | ||
125 | "num_resources": 0, | 125 | "num_resources": 0, | ||
126 | "num_tags": 1, | 126 | "num_tags": 1, | ||
127 | "orcid": "0000-0002-1301-8010", | 127 | "orcid": "0000-0002-1301-8010", | ||
128 | "organization": { | 128 | "organization": { | ||
129 | "approval_status": "approved", | 129 | "approval_status": "approved", | ||
130 | "created": "2023-01-12T13:30:23.238233", | 130 | "created": "2023-01-12T13:30:23.238233", | ||
131 | "description": "RADAR (Research Data Repository) is a | 131 | "description": "RADAR (Research Data Repository) is a | ||
132 | cross-disciplinary repository for archiving and publishing research | 132 | cross-disciplinary repository for archiving and publishing research | ||
133 | data from completed scientific studies and projects. The focus is on | 133 | data from completed scientific studies and projects. The focus is on | ||
134 | research data from subjects that do not yet have their own | 134 | research data from subjects that do not yet have their own | ||
135 | discipline-specific infrastructures for research data management. ", | 135 | discipline-specific infrastructures for research data management. ", | ||
136 | "id": "013c89a9-383c-4200-8baa-0f78bf1d91f9", | 136 | "id": "013c89a9-383c-4200-8baa-0f78bf1d91f9", | ||
137 | "image_url": "radar-logo.svg", | 137 | "image_url": "radar-logo.svg", | ||
138 | "is_organization": true, | 138 | "is_organization": true, | ||
139 | "name": "radar", | 139 | "name": "radar", | ||
140 | "state": "active", | 140 | "state": "active", | ||
141 | "title": "RADAR", | 141 | "title": "RADAR", | ||
142 | "type": "organization" | 142 | "type": "organization" | ||
143 | }, | 143 | }, | ||
144 | "owner_org": "013c89a9-383c-4200-8baa-0f78bf1d91f9", | 144 | "owner_org": "013c89a9-383c-4200-8baa-0f78bf1d91f9", | ||
145 | "private": false, | 145 | "private": false, | ||
146 | "production_year": "2023", | 146 | "production_year": "2023", | ||
147 | "publication_year": "2023", | 147 | "publication_year": "2023", | ||
148 | "publishers": [ | 148 | "publishers": [ | ||
149 | { | 149 | { | ||
150 | "publisher": "Karlsruhe Institute of Technology" | 150 | "publisher": "Karlsruhe Institute of Technology" | ||
151 | } | 151 | } | ||
152 | ], | 152 | ], | ||
153 | "relationships_as_object": [], | 153 | "relationships_as_object": [], | ||
154 | "relationships_as_subject": [], | 154 | "relationships_as_subject": [], | ||
155 | "repository_name": "RADAR (Research Data Repository)", | 155 | "repository_name": "RADAR (Research Data Repository)", | ||
156 | "resources": [], | 156 | "resources": [], | ||
157 | "services_used_list": "", | 157 | "services_used_list": "", | ||
158 | "source_metadata_created": "2023", | 158 | "source_metadata_created": "2023", | ||
159 | "source_metadata_modified": "", | 159 | "source_metadata_modified": "", | ||
160 | "state": "active", | 160 | "state": "active", | ||
161 | "subject_areas": [ | 161 | "subject_areas": [ | ||
162 | { | 162 | { | ||
163 | "subject_area_additional": "", | 163 | "subject_area_additional": "", | ||
164 | "subject_area_name": "Geological Science" | 164 | "subject_area_name": "Geological Science" | ||
165 | } | 165 | } | ||
166 | ], | 166 | ], | ||
167 | "tags": [ | 167 | "tags": [ | ||
168 | { | 168 | { | ||
169 | "display_name": "Volatility of secondary organic aerosol | 169 | "display_name": "Volatility of secondary organic aerosol | ||
170 | particles from beta-caryophyllene", | 170 | particles from beta-caryophyllene", | ||
171 | "id": "3be1777a-bd9e-4b3e-863c-418ed5c174ef", | 171 | "id": "3be1777a-bd9e-4b3e-863c-418ed5c174ef", | ||
172 | "name": "Volatility of secondary organic aerosol particles from | 172 | "name": "Volatility of secondary organic aerosol particles from | ||
173 | beta-caryophyllene", | 173 | beta-caryophyllene", | ||
174 | "state": "active", | 174 | "state": "active", | ||
175 | "vocabulary_id": null | 175 | "vocabulary_id": null | ||
176 | } | 176 | } | ||
177 | ], | 177 | ], | ||
178 | "title": "Volatility of secondary organic aerosol from | 178 | "title": "Volatility of secondary organic aerosol from | ||
179 | \u03b2-caryophyllene ozonolysis between 213-313 k", | 179 | \u03b2-caryophyllene ozonolysis between 213-313 k", | ||
180 | "type": "vdataset", | 180 | "type": "vdataset", | ||
181 | "url": "https://doi.org/10.35097/1466" | 181 | "url": "https://doi.org/10.35097/1466" | ||
182 | } | 182 | } |