Data on the sulfur-containing polycyclic aromatic compounds of high-sulfur coal of SW China

Abstract

The data presented in this article are related to the research paper entitled “Origin and geological implications of super high sulfur-containing polycyclic aromatic compounds in high-sulfur coal” by Zhao et al. [1]. The collected data of high-sulfur coal, including the coalfield, geological age, coal rank, sulfur content, and depositional environment were from all over the world. Polycyclic aromatic compounds from 15 coal and 4 parting samples were identified and quantified using gas chromatograph (GC) and gas chromatograph-mass spectrometer (GC-MS). Approximately, 145 polycyclic aromatic compounds (PAC) in each sample were identified. Among them, 70 compounds are sulfur-containing polycyclic aromatic compounds (SPACs). The highest ratio of total SPAC/ PAC was reached 89.22 wt% in the coal and 83.07 wt% in the parting samples.

Specifications Table

Subject	Geochemistry
Specific subject area	Organic geochemistry
Type of data	Table Figure
How data were acquired	Liquid chromatography, Gas chromatograph (Agilent 7820A), Gas chromatograph-Mass spectrometer (Hewlett-Packard model 6890 GC and 5973 MSD); software: ChemStation and MassHunter Workstation
Data format	Raw Analysed
Parameters for data collection	The samples were extracted by Soxhlet using dichloromethane solvent for 48 h, and then were separated into three fractions. Among them, the aromatic hydrocarbon fraction was analysed using GC and GC-MS methods.
Description of data collection	The primary way to identify the compounds using the MassHunter Workstation software. Then the contents of polycyclic aromatic compounds were calculated by comparing them with the standard concentration.
Data source location	Heshan Coalfield, Guangxi, China.
Data accessibility	The complete data set is with this article.
Related research article	Qiaojing Zhao, Shenjun Qin, Cunliang Zhao, Yuzhuang Sun, Balaji Panchal, Xiangchun Chang. Origin and geological implications of super high sulfur-containing polycyclic aromatic compounds in high-sulfur coal. Gondwana Research 96 (2021), 219-231.

Value of the Data

• •These databases on high contents of the sulfur-containing polycyclic aromatic compounds of high-sulfur coal have not been found in the previous literatures.
• •The data can be used for understanding the depositional environments and thermal evolution of high-sulfur coal
• •The sulfur-containing polycyclic aromatic compounds can be used to trace petroleum and natural gas migration.

1. Data Description

We present the information of high-sulfur coal, including the coalfield, country, geologic age, coal rank, sulfur content, and depositional environment were from all over the world (Table 1). One representative coalfield of high-sulfur coal, Heshan Coalfield was analysed in detail [1]. Table 2 presents 145 polycyclic aromatic compounds were identified from 15 coal and 4 parting samples of the high-sulfur coal. The quantities of individual polycyclic aromatic compounds were presented in Table 3. Based on the study of sulfur-containing compounds, 70 of them were classified in Table 4.

Table 1.

Detail information of selected global high-sulfur coal [1].

Sample quantity	Coalfield, Country	Coal seam	Geologic age	Coal rank (Ro)	S content (%)	Depositional environment	Reference
1	Rasa coalfield, Slovenia	nd	Upper palaeocene	0.68	11.40	nd	Sinninghe Damste et al., 1999
1	Mequinenza coalfield, Spain	nd	nd	nd	12.60	nd	Calkins, 1994
1	Charming Creek coalfield, New Zealand	nd	nd	nd	5.60
1	Tipong coalfield, India	nd	Tertiary	nd	5.70
1	Rasa coalfield, Croatia	nd	nd	nd	11.80
1	Illinois basin, USA	nd	nd	Bituminous	3.35
1	Ohio coalfield, USA	nd	nd	Bituminous	3.19
	Bapung coalfield, India	nd	Tertiary	nd	4.54	nd	Choudhury et al., 2017
	Konya coalfield, India	nd		nd	4.56	nd
4	Bapung coalfield, India	nd	Eocene	nd	7.31	nd	Nayak et al., 2013
	Khliehriat coalfield, India	nd		nd	6.48	nd
	Sutnga coalfield, India	nd		nd	5.92	nd
	Musiang Lamare coalfield, India	nd		nd	6.21	nd
4	Makum coalfield, India	nd	Oligocene	0.57-0.65	3.17	Marine	Sharma et al., 2016
	Moulong Kimong coalfield, India	nd	Oligocene		3.66
	Bapung coalfield, India	nd	Eocene		4.57
5	Nagaland coalfield, India	T1A	Oligocene	0.36-0.59	$\frac{5.47-11.05}{7.25}$	nd	Singh et al., 2012
1		T2A	Oligocene	0.48	5.34	nd
3		T3A	Oligocene	0.50-0.55	$\frac{6-8}{6.67}$	nd
64	Çan basin,Turkey	nd	Miocene	0.38-0.54	$\frac{0.38-12.23}{3.6}$	Fluvial and lacustrine	Gürdal et al., 2011
1	Illinois basin, USA	nd	nd	nd	3.24	nd	Calkins, 1987
1	Appalachian basin, USA	nd	nd	nd	4.00	nd
1	Appalachian basin, USA	nd	nd	nd	4.85	nd
1	Appalachian basin, USA	nd	nd	nd	5.47	nd
	Provence basin, France	nd	Upper Cretaceous	Subbituminous	4.57	Lacustrine carbonate	Boudou et al., 1987
	Appalachian basin, USA	nd	Pennsylvanian	Bituminous	5.30	Marine deltaic
					4.80
2	Pannonian Basin, Hungary	6;3	Cretaceous	0.47-0.48	5.21;5.52	Upper delta flood plain, Back barrier strand plain	Hamor-Vide et al., 2007
8		nd	Eocene	0.44	5.34	Back barrier strand plain
1		2	Eocene	nd	5.94	Back barrier strand plain
2		3	Miocene	nd	5.76	Back barrier lower coastal plain
2		4	Miocene	0.29,0.33	4.32	Back barrier lower coastal plain
2		nd	Miocene	0.32	5.18	Back barrier
33	Appalachian basin, USA	nd	Pennsylvanian	0.51	3.74	nd	Stout et al., 2008
1	Ruhr Basin, German	nd	Upper Carboniferous	1.40	3.10	nd	Willsch et al., 1995
2	Wealden basin, German	Zwischenahn Düdinghausen	Lower Cretaceous	0.45	4.11, 5.51	Brackish-limnetic to brackish with marine ingressions	Radke et al., 1990
1	Alpine foredeep, German	Peissenberg	Oligocene	0.59	6.15	Marine brackish
1	Punjab coalfield, Pakistan	nd	nd	nd	8.34	nd	Shahzad et al., 2020
7	Maghara coalfield, Egypt	nd	Jurassic	Bituminous	$\frac{2.2-4.3}{3.4}$	Lakes or lagoons	Baioumy, 2010
4	Gippsland Basin, Australia	C1	Cenozoic Tertiary	Brown coal	7.90	Marine	Smith et al., 1974
		C2			6.50
		C3			6.80
		C4			7.20
2	Cranky Corner Basin, Australia	Tangorin seam	Early Permian	0.45	5.55	Marine	Ward et al., 2007
		Stanhope seam		0.54	7.58
1	Tarakan Basin, Indonesia		Late Miocene	subbituminous	5.4	Telmatic	Singh et al., 2010
1	Kutai Coalfield, Indonesia	BL-4	Middle Miocene	0.45	3.15	Deltaic to shallow marine	Widodo et al., 2010
9	Paraná Basin, Brazil	Barro Branco seam	Permian	1.03	$\frac{3.75-7.73}{5.95}$	Estuarine-barrier shoreface	Kalkreuth et al., 2010
		Bonito seam		1.15	$\frac{4.41-5.44}{4.93}$
		Irapua seam		0.92	3.35
10	Guiding coalfield, China	M3	Late Permian	0.84	$\frac{4.73-7.46}{6.24}$	Restricted carbonate platform	Dai et al., 2015
13	Yanshan coalfield, China	No.3	Late Permian	Bituminous	$\frac{9.81-11.1}{10.22}$	Carbonate platform	Zhao et al., 2017
		No.4			$\frac{9.32-11.7}{10.80}$
157	Wuda coalfield, China	No.9	Pennsylvanian	1.09	3.46	Tidal delta plain setting	Dai et al., 2002
157		No.10		1.1	3.42
6	Fenxi coalfield, China	9	Pennsylvanian	1.50	3.69	Marine-continental transition facies	Tang et al., 2020
	Sangshuping coalfield, China	11	Pennsylvanian	1.75	5.42	Deltaic plain
	Guiding coalfield, China	K3	Late Permian	1.40	8.54	Paralic sedimentary
	Chenxi coalfield, China	8	Late Permian	0.72	9.56	Paralic sedimentary
	Heshan coalfield, China	3	Late Permian	1.86	9.77	Carbonate platform facies
	Yanshan coalfield, China	nd	Late Permian	1.99	12.37	Carbonate platform facies
5	Weibei coalfield, China	5−2	Pennsylvanian	1.42	$\frac{1.84-4.85}{3.55}$	Tidal flat environments	Qin et al., 2019
8	Yishan Coalfield, China	K3	Late Permian	2.05	$\frac{9.29-11.88}{10.71}$	Tidal flat environments on a restricted carbonate platform	Dai, et al., 2018
10		K6		1.81	$\frac{5.5-10.19}{7.71}$
3		K7		1.70	$\frac{5.56-9.02}{7.28}$
8	Chongqing Coalfield, China	K1	Late Permian	2.19	$\frac{2.25-14.28}{6.65}$	Marine	Zou et al., 2020
11	Chenxi coalfield, China	8	Late Permian	0.77	$\frac{7.95-10.08}{9.41}$	Carbonate tidal flat	Li et al., 2015
8	Xingtai coalfield, China	9	Pennsylvanian	2.10	$\frac{2.47-4.47}{3.42}$	Coastal	Sun et al., 2013
18	Moxinpo coalfield, China	K2	Late Permian	0.97	$\frac{0.91-19.08}{3.29}$	Paralic delta	Qin et al., 2018
14	Zhenxiong coalfield, China	C5b	Late Permian	Bituminous	$\frac{0.90-18.40}{5.40}$	nd	Duan et al., 2017

Table 2.

Polycyclic aromatic compounds were analysed from the coal and parting samples.

Peak No.	Compound name	Abbreviation	Molecular weight (g/mol)	Peak No.	Compound name	Abbreviation	Molecular weight (g/mol)
1	naphthalene	N	128	74	1,4,7-trimethyldibenzothiophene	1,4,7-TMDBT	226
2	2-methylnaphthalene	2MN	142	75	2,6,7-trimethyldibenzothiophene	2,6,7-TMDBT	226
3	1-methylnaphthalene	1MN	142	76	1,3,7-trimethyldibenzothiophene	1,3,7-TMDBT	226
4	biphenyl	Bi	154	77	methylfluoranthene	MFLa	216
5	dimethylbenzothiophene	DMBT	162	78	1,4,6,8-tetramethyldibenzothiophene	1,4,6,8-TeMDBT	240
6	2-ethylnaphthalene	2EN	156	79	1-methylphenanthro[4,5-bcd]thiophene	1MPhT	222
7	1-ethylnaphthalene	1EN	156	80	methylpyrene	MPy	216
8	2-methylbiphenyl	2MBi	168	81	benzo[c]fluorene	BcF	216
9	dimethylnaphthalene	DMN	156	82	1-methylphenanthro[4,5-bcd]thiophene	1MPhT	222
10	dimethylnaphthalene	DMN	156	83	benzo[b]fluorene	BbF	216
11	dimethylnaphthalene	DMN	156	84	methylpyrene	MPy	216
12	7-ethylbenzo[b]thiophene	7EBT	162	85	1-methylphenanthro[4,5-bcd]thiophene	1MPhT	222
13	dimethylnaphthalene	DMN	156	86	1-methylphenanthro[4,5-bcd]thiophene	1MPhT	222
14	dimethylnaphthalene	DMN	156	87	2,4,6,7-tetramethyldibenzothiophene	2,4,6,7-TeMDBT	240
15	dimethylnaphthalene	DMN	156	88	methylpyrene	MPy	216
16	3-methylbiphenyl	3MBi	168	89	methylpyrene	MPy	216
17	4-methylbiphenyl	4MBi	168	90	1,3,6,7-tetramethyldibenzothiophene	1,3,6,7-TeMDBT	240
18	trimethylnaphthalene	TMN	170	91	1-phenylthionaphthalene	1PTN	236
19	trimethylnaphthalene	TMN	170	92	dimethylpyrene	DMPy	230
20	dimethylbiphenyl	DMBi	182	93	dimethylpyrene	DMPy	230
21	trimethylbenzo[b]thiophene	TMBT	176	94	dimethylpyrene	DMPy	230
22	dimethylbiphenyl	DMBi	182	95	dimethylpyrene	DMPy	230
23	trimethylnaphthalene	TMN	170	96	dimethylpyrene	DMPy	230
24	trimethylnaphthalene	TMN	170	97	dimethylpyrene	DMPy	230
25	trimethylnaphthalene	TMN	170	98	dimethylpyrene	DMPy	230
26	fluorene	Fr	166	99	dimethylpyrene	DMPy	230
27	dimethylbiphenyl	DMBi	182	100	dimethylpyrene	DMPy	230
28	dimethylbiphenyl	DMBi	182	101	benzonaphtho[2,1-d]thiophene	[2,1]BNT	234
29	dimethylbiphenyl	DMBi	182	102	benzonaphtho[1,2-d]thiophene	[1,2]BNT	234
30	methylfluorene	MFr	180	103	benzonaphtho[2,3-d]thiophene	[2,3]BNT	234
31	dimethylbiphenyl	DMBi	182	104	Benzo[a]anthracene	BaA	228
32	methyldibenzofuran	MDBFr	182	105	methylbenzonaphthothiophene	MBNT	248
33	methyldibenzofuran	MDBFr	182	106	methylbenzonaphthothiophene	MBNT	248
34	methylfluorene	MFr	180	107	methylbenzonaphthothiophene	MBNT	248
35	methylfluorene	MFr	180	108	methylbenzonaphthothiophene	MBNT	248
36	methylfluorene	MFr	180	109	methylbenzonaphthothiophene	MBNT	248
37	methylfluorene	MFr	180	110	methylbenzonaphthothiophene	MBNT	248
38	dibenzothiophene	DBT	184	111	methylbenzonaphthothiophene	MBNT	248
39	phenanthrene	Ph	178	112	methylbenzonaphthothiophene	MBNT	248
40	dimethylfluorene	DMFr	194	113	methylbenzonaphthothiophene	MBNT	248
41	dimethylfluorene	DMFr	194	114	methylchrysene	MCh	242
42	dimethylfluorene	DMFr	194	115	methylchrysene	MCh	242
43	dimethylfluorene	DMFr	194	116	dimethylbenzonaphthothiophene	DMBNT	262
44	dimethylfluorene	DMFr	194	117	dimethylbenzonaphthothiophene	DMBNT	262
45	4-methyldibenzothiophene	4MDBT	198	118	dimethylbenzonaphthothiophene	DMBNT	262
46	2+3-methyldibenzothiophene	2+3MDBT	198	119	dimethylbenzonaphthothiophene	DMBNT	262
47	1-methyldibenzothiophene	1MDBT	198	120	dimethylbenzonaphthothiophene	DMBNT	262
48	3-methylphenanthrene	3MPh	192	121	dimethylbenzonaphthothiophene	DMBNT	262
49	2-methylphenanthrene	2MPh	192	122	dimethylbenzonaphthothiophene	DMBNT	262
50	9-methylphenanthrene	9MPh	192	123	dimethylbenzonaphthothiophene	DMBNT	262
51	1-methylphenanthrene	1MPh	192	124	dimethylbenzonaphthothiophene	DMBNT	262
52	3-ethyldibenzothiophene	3EDBT	212	125	dimethylbenzonaphthothiophene	DMBNT	262
53	4,6-dimethyldibenzothiophene	4,6-DMDBT	212	126	binaphthalene	BN	254
54	2,4-dimethyldibenzothiophene	2,4-DMDBT	212	127	Benzo[b]fluoranthene	BbFr	252
55	2,6-dimethyldibenzothiophene	2,6-DMDBT	212	128	Benzo[k]fluoranthene	BkFr	252
56	3,6-dimethyldibenzothiophene	3,6-DMDBT	212	129	dihydrodinaphthothiophene	DDNT	286
57	2,7-+3,7-dimethyldibenzothiophene	2,7-+3,7-DMDBT	212	130	dihydrodinaphthothiophene	DDNT	286
58	1,6-+1,4-dimethyldibenzothiophene	1,6-+1,4-DMDBT	212	131	dihydrodinaphthothiophene	DDNT	286
59	dimethylphenanthrene	DMPh	206	132	dihydrodinaphthothiophene	DDNT	286
60	1,3-+3,4-dimethyldibenzothiophene	1,3-+3,4-DMDBT	212	133	dihydrodinaphthothiophene	DDNT	286
61	dimethylphenanthrene	DMPh	206	134	dihydrodinaphthothiophene	DDNT	286
62	1,7-dimethyldibenzothiophene	1,7-DMDBT	212	135	dihydrodinaphthothiophene	DDNT	286
63	2,3+1,9-dimethyldibenzothiophene	2,3+1,9-DMDBT	212	136	dihydrodinaphthothiophene	DDNT	286
64	dimethylphenanthrene	DMPh	206	137	dihydrodinaphthothiophene	DDNT	286
65	dimethylphenanthrene	DMPh	206	138	dihydrodinaphthothiophene	DDNT	286
66	dimethylphenanthrene	DMPh	206	139	benzobisbenzothiophene	BBBT	290
67	dimethylanthracene	DMA	206	140	dihydrodinaphthothiophene	DDNT	286
68	fluoranthene	Fla	202	141	benzobisbenzothiophene	BBBT	290
69	2,4,6-trimethyldibenzothiophene	2,4,6-TMDBT	226	142	benzobisbenzothiophene	BBBT	290
70	2,4,8-+2,4,7-trimethyldibenzothiophene	2,4,8-+2,4,7-TMDBT	226	143	dinaphthothiophene	DNT	284
71	1,4,6-trimethyldibenzothiophene	1,4,6-TMDBT	226	144	dinaphthothiophene	DNT	284
72	1,4,8-trimethyldibenzothiophene	1,4,8-TMDBT	226	145	indeno[1,2,3-cd]pyrene	InPy	276
73	pyrene	Py	202

Table 3.

Quantities of individual polycyclic aromatic compounds from coal samples of the Heshan Coalfield and compound abbreviations.

Compound	Compound
No.	Abbr.	SC1	SC2	SC3	SC4	SC5	SC6	SC7	SC8	SC9	HL1	HL2	HL3	HL4	HL5	HL6	SCG2	HLG1	HLG2	HLG3
1	N	nd	0.01	0.01	0.02	0.02	0.02	0.05	0.04	0.17	0.25	0.01	1.32	0.09	0.56	0.05	0.01	4.62	1.37	0.02
2	2MN	0.33	0.08	0.19	0.2	0.35	0.3	0.62	0.43	1.29	1.44	0.06	5.45	0.41	2.1	0.37	0.25	24.36	3.2	0.05
3	1MN	0.09	0.03	0.04	0.06	0.07	0.06	0.13	0.09	0.32	0.39	0.01	1.47	0.08	0.44	0.07	0.09	6.51	0.75	0.01
4	Bi	0.28	0.42	0.56	1	0.86	0.66	1.11	0.92	0.48	0.43	0.17	1.16	1.22	1.14	1.2	0.13	3.54	0.75	0.31
5	DMBT	nd	nd	0	nd	0.01	0	0.01	0	0.03	0.04	nd	0.12	nd	nd	0	0.01	0.59	0.01	nd
6	2EN	nd	nd	0.01	0.01	0.01	0.01	0.03	0.01	0.1	0.09	nd	0.25	nd	0.04	0.01	0.04	1.22	0.08	nd
7	1EN	nd	nd	0	nd	nd	nd	0	0	0.01	0.02	nd	0.03	nd	nd	nd	0.01	0.17	0.01	nd
8	2MBi	nd	0.01	0	0.01	0	0	0	0	0.01	0.06	0.01	0.08	0.01	0.01	0.01	0	0.37	0.02	0
9	DMN	0.42	0.09	0.19	0.32	0.36	0.28	0.55	0.34	0.71	1.24	0.09	3.39	0.24	0.93	0.36	0.22	16.5	1.33	0.02
10	DMN	0.2	0.05	0.08	0.16	0.15	0.11	0.22	0.15	0.31	0.72	0.05	1.94	0.11	0.42	0.16	0.13	9.54	0.67	0.01
11	DMN	0.11	0.03	0.06	0.1	0.1	0.08	0.15	0.1	0.2	0.42	0.03	1.09	0.06	0.26	0.11	0.08	5.29	0.41	0.01
12	7EBT	nd	nd	0	0.01	0.01	0	0.01	0.01	0.04	0.1	nd	0.13	nd	nd	0	0.02	0.86	0.02	nd
13	DMN	0.11	0.04	0.05	0.12	0.09	0.06	0.12	0.09	0.14	0.51	0.07	0.96	0.1	0.18	0.14	0.06	4.4	0.28	0.01
14	DMN	nd	0.01	0	0.02	0.01	0.01	0.01	0.01	0.02	0.05	0	0.11	0.01	0.04	0.01	0.01	0.51	0.07	nd
15	DMN	nd	0.01	0.01	0.02	0.01	0.01	0.02	0.02	0.04	0.14	0.01	0.22	0.01	0.03	0.02	0.02	1.17	0.05	0
16	3MBi	0.37	0.74	0.83	2.04	1.21	0.99	1.65	1.31	0.81	0.89	1.16	1.82	1.45	1.44	1.83	0.25	4.48	1.38	0.49
17	4MBi	0.14	0.37	0.4	1.04	0.65	0.5	0.81	0.62	0.35	0.56	0.39	0.99	0.67	0.61	0.79	0.21	2.45	0.59	0.28
18	TMN	nd	nd	0.01	nd	0.03	0.02	0.04	0.03	0.09	0.16	nd	0.25	nd	nd	0.02	0.07	1.38	0.05	nd
19	TMN	nd	0.02	0.02	0.05	0.04	0.02	0.04	0.04	0.04	0.21	0.03	0.41	0.03	0.05	0.05	0.05	1.61	0.1	0
20	DMBi	0.21	0.17	0.16	0.52	0.27	0.22	0.35	0.29	0.26	2.25	1.29	3.76	0.57	0.5	0.63	0.12	13.85	0.77	0.24
21	TMBT	nd	nd	0	nd	0	nd	nd	nd	0.02	0.08	nd	0.11	nd	nd	nd	nd	0.56	nd	nd
22	DMBi	0.03	0.05	0.04	0.15	0.07	0.06	0.08	0.07	0.06	0.63	0.43	1.06	0.21	0.15	0.18	0.03	3.71	0.23	0.08
23	TMN	nd	0.08	0.01	nd	0.01	0.01	0.01	0.02	0.02	0.12	0.01	0.25	0.01	0.03	0.02	0.02	1.17	0.06	0.02
24	TMN	nd	nd	0.05	0.17	0.09	0.07	0.12	0.1	0.11	0.5	0.13	1	0.08	0.11	0.13	0.09	3.19	0.17	nd
25	TMN	nd	0.02	0.01	0.06	0.03	0.02	0.04	0.04	0.05	0.31	0.08	0.46	0.04	0.04	0.05	0.04	1.89	0.09	nd
26	Fr	2.07	1.77	1.34	3.78	1.71	1.38	2.15	1.93	1.48	5.64	4.69	10.96	3.04	2.72	3.67	0.55	35.83	3.43	1.8
27	DMBi	0.12	0.13	0.11	0.35	0.16	0.14	0.22	0.21	0.15	0.45	0.38	0.78	0.16	0.17	0.25	0.07	2.25	0.23	0.09
28	DMBi	0.14	0.28	0.27	0.81	0.41	0.33	0.54	0.51	0.32	0.52	0.57	0.65	0.41	0.4	0.58	0.1	1.69	0.49	0.17
29	DMBi	0.14	0.27	0.22	0.69	0.36	0.33	0.53	0.45	0.38	0.7	0.43	0.76	0.38	0.41	0.53	0.12	2.18	0.44	0.15
30	MFr	nd	0.03	0.02	0.07	0.03	0.03	0.05	0.04	0.05	0.44	0.16	0.59	0.07	0.07	0.06	0.04	2.02	0.1	0.03
31	DMBi	nd	0.06	0.04	0.14	0.1	0.07	0.1	0.1	0.07	0.18	0.12	0.46	0.07	0.07	0.1	0.04	0.98	0.1	0.06
32	MDBFr	0.18	0.14	0.11	0.35	0.14	0.12	0.19	0.19	0.34	0.72	0.47	0.93	0.22	0.22	0.31	0.2	3.34	0.25	0.09
33	MDBFr	0.28	0.2	0.16	0.49	0.2	0.18	0.29	0.27	0.25	1.45	1.01	2.25	0.34	0.33	0.46	0.09	7.89	0.43	0.12
34	MFr	0.6	0.76	0.61	1.75	0.64	0.6	0.83	0.98	0.74	2.61	2.15	3.84	1.35	0.97	1.5	0.24	14.03	1.44	0.65
35	MFr	0.99	1.03	0.75	2.29	0.96	0.8	1.36	1.11	0.76	3.38	3	6.78	1.62	1.32	1.9	0.3	17.78	1.94	0.94
36	MFr	2.07	1.49	1.08	3.49	1.39	1.19	1.8	1.76	1.25	9.16	4.92	10.15	2.31	1.73	2.56	0.55	31.2	2.9	1.24
37	MFr	0.38	0.36	0.22	0.83	0.29	0.29	0.36	0.39	0.3	1.68	1.2	2.6	0.53	0.43	0.52	0.17	8.29	0.67	0.28
38	DBT	78.98	18.53	14.98	38.21	21.4	18.91	29.35	26.83	22.68	60.14	31.09	87.34	14.56	14.67	22.07	8.07	293.67	20.27	3.67
39	Ph	5.75	3.16	0.21	6.06	2.71	2.43	3.71	3.45	2.49	5.18	5.15	8.69	2.97	2.52	3.72	1.24	24.88	3.42	1.59
40	DMFr	0.53	0.66	0.47	1.55	0.57	0.53	0.78	0.67	0.57	1.9	2.3	4.31	0.74	0.8	0.98	0.26	10.74	1.15	0.39
41	DMFr	0.35	0.38	0.27	0.82	0.31	0.28	0.38	0.36	0.3	1.33	1.19	2.29	0.46	0.37	0.43	0.14	6.29	0.64	0.25
42	DMFr	0.37	0.41	0.28	1.01	0.4	0.34	0.96	0.55	0.37	1.62	1.22	2.93	0.52	0.45	0.57	0.15	8.8	0.69	0.27
43	DMFr	0.55	0.51	0.34	1.16	0.45	0.37	0.58	0.6	0.44	1.99	1.75	3.47	0.51	0.47	0.61	0.18	10.17	0.8	0.28
44	DMFr	nd	0.07	0.05	0.17	0.07	0.07	0.07	0.08	0.08	0.51	0.3	0.4	0.11	0.07	0.13	0.05	1.46	0.16	0.17
45	4MDBT	82.45	18.21	15.58	41.29	21.67	19.8	29.94	29.81	22.98	80.01	43.9	121.3	15.68	16.03	22.71	9.9	372.22	23.65	4.07
46	2+3MDBT	55.7	12.92	11.14	28.6	14.91	13.37	21.96	20.04	15.96	56.25	36.13	85.4	11.77	11.02	15.93	6.51	256.75	15.96	3.75
47	1MDBT	4.78	1.88	1.11	2.77	1.12	1.11	2.01	1.03	0.72	3.65	1.7	5.31	1.35	1.31	0.76	0.05	15.39	1.77	0.14
48	3MPh	3.88	1.77	0.43	1.24	0.8	0.69	0.75	1.66	1.15	3.79	3.41	4.85	0.72	0.49	1.78	0.39	17.58	1	0.85
49	2MPh	4.18	1.78	1.45	3.86	1.7	1.62	2.59	2.42	1.71	4.46	4.49	7.3	1.92	1.71	2.44	0.66	20.48	2.55	1.07
50	9MPh	0.56	0.4	0.25	0.84	0.3	0.28	0.44	0.44	0.36	1.14	0.96	1.6	0.45	0.35	0.46	0.15	4.31	0.55	0.21
51	1MPh	0.44	0.33	0.19	0.66	0.24	0.23	0.34	0.33	0.3	0.76	0.66	0.83	0.32	0.27	0.37	0.12	2.47	0.47	0.17
52	3EDBT	0.41	0.19	0.15	0.4	0.21	0.18	0.36	0.32	0.39	1.72	0.63	2.32	0.16	0.21	0.28	0.16	6.56	0.28	0.08
53	4,6-DMDBT	19.65	5.26	4.48	13.11	6.63	5.88	9.28	9.24	7	29.86	17.36	48.52	4.66	4.53	6.37	3.35	135.92	7.81	1.35
54	2,4-DMDBT	11.15	3.29	2.81	8.05	3.97	3.63	5.71	5.54	4.31	16.78	10.25	26.94	2.73	2.58	3.67	2.1	76.41	4.44	0.86
55	2,6-DMDBT	14.04	3.25	3.43	7.95	4.03	4.18	5.95	5.96	4.84	18.95	11.92	29.73	2.98	3.43	4.42	2.14	86.33	4.82	1.03
56	3,6-DMDBT	19.95	4.46	3.36	9.48	5.43	4.24	7.17	7.26	5.28	22.76	17.12	39.06	4.26	3.35	5.36	2.34	103.02	6.74	1.6
57	2,7-+3,7-DMDBT	7.21	2.26	1.99	5.34	2.73	2.41	3.91	4.08	3.12	13.28	9.74	22.26	2.29	2.19	2.81	1.35	61.23	3.48	0.98
58	1,6-+1,4-DMDBT	3.02	0.86	0.74	1.72	0.95	0.81	1.37	1.49	1.16	4.87	2.89	6.97	0.88	0.79	1.03	0.52	nd	1.44	0.26
59	DMPh	0.27	0.15	0.06	0.28	0.09	0.09	0.15	0.16	0.2	0.87	0.36	0.75	0.14	0.19	0.21	0.15	1.97	0.17	0.07
60	1,3-+3,4-DMDBT	3.7	1.32	1.06	2.99	1.42	1.21	1.93	2.11	2.39	6.69	5.16	10.98	1.38	1.19	1.64	nd	30.84	2.11	0.67
61	DMPh	0.96	0.42	0.36	0.96	0.44	0.39	0.63	0.68	0.53	nd	nd	nd	nd	nd	nd	nd	nd	nd	nd
62	1,7-DMDBT	nd	nd	nd	nd	nd	nd	nd	nd	nd	2.01	1.6	3.52	0.46	0.43	0.64	0.72	8.82	0.79	0.26
63	2,3+1,9-DMDBT	0.4	0.28	0.2	0.49	0.25	0.23	0.37	0.33	nd	1.69	0.9	1.99	0.23	0.18	0.27	nd	5.71	0.34	0.12
64	DMPh	0.51	0.38	0.28	0.79	0.35	0.29	0.47	0.52	nd	1.37	1.21	1.95	0.46	0.35	0.48	0.22	6.22	0.63	0.2
65	DMPh	0.22	0.15	0.12	0.33	0.14	0.12	0.21	0.21	0.23	0.49	0.51	0.87	0.19	0.17	0.24	0.16	2.1	0.36	0.11
66	DMPh	0	0.16	0.11	0.36	0.15	0.12	0.21	0.21	nd	nd	nd	nd	0.14	0.13	nd	nd	nd	nd	0.06
67	DMA	0.14	0.14	0.08	0.3	0.1	0.06	0.14	0.11	0.07	0.41	0.34	0.63	0.1	0.1	0.15	0.1	2.45	0.15	0.07
68	Fla	0.51	0.46	0.31	0.66	0.32	0.23	0.36	0.41	0.35	0.67	0.69	0.93	0.45	0.39	0.51	0.12	2.11	0.52	0.32
69	2,4,6-TMDBT	7.98	7.03	4.94	14.76	5.80	5.70	7.56	9.18	9.90	39.33	21.66	48.26	6.27	6.09	7.35	3.78	114.19	11.55	3.78
70	2,4,8-+2,4,7-TMDBT	0.76	0.74	0.47	0.82	0.52	0.54	0.42	0.51	0.55	3.73	2.05	4.57	0.66	0.58	0.70	0.21	10.82	1.10	0.36
71	1,4,6-TMDBT	1.14	0.93	0.52	1.48	0.64	0.60	0.76	0.92	0.99	4.14	2.28	5.08	0.83	0.87	1.05	0.38	12.02	1.65	0.54
72	1,4,8-TMDBT	0.38	0.37	0.234	0.574	0.174	0.27	0.294	0.357	0.385	1.863	1.026	2.286	0.33	0.38	0.38	0.147	5.409	0.38	0.38
73	Py	0.58	0.45	0.3	0.76	0.2	0.19	0.25	0.31	0.31	0.8	0.63	0.88	0.51	0.42	0.52	0.15	1.97	0.64	0.33
74	1,4,7-TMDBT	0.57	0.56	0.34	0.66	0.20	0.39	0.34	0.41	0.44	2.69	1.48	3.30	0.50	0.44	0.53	0.17	7.81	0.83	0.27
75	2,6,7-TMDBT	0.27	0.30	0.18	0.33	0.12	0.21	0.17	0.20	0.22	1.45	0.80	1.78	0.26	0.20	0.25	0.08	4.21	0.39	0.13
76	1,3,7-TMDBT	0.38	0.55	0.31	0.57	0.23	0.36	0.29	0.36	0.39	2.48	1.37	3.05	0.55	0.38	0.38	0.15	7.21	0.38	0.38
77	MFLa	0.11	0.17	0.11	0.32	0.15	0.12	0.19	0.14	0.12	0.47	0.35	0.67	0.27	0.18	0.25	0.06	1.74	0.27	0.16
78	1,4,6,8-TeMDBT	0.38	0.37	0.26	0.82	0.29	0.3	0.42	0.51	0.55	2.07	1.14	2.54	0.33	0.29	0.35	0.21	6.01	0.55	0.18
79	1MPhT	0.47	0.36	0.3	0.79	0.37	0.31	0.52	0.54	0.38	2.07	1.09	3.21	0.4	0.33	0.44	0.21	8.58	0.56	0.12
80	MPy	0.21	0.31	0.19	0.62	0.24	0.23	0.34	0.46	0.32	1	0.69	1.47	0.29	0.28	0.36	0.15	3.31	0.4	0.16
81	BcF	0.92	1.15	1	1.61	1.02	0.67	0.82	1.05	0.79	2.45	2.38	4.16	1.47	1.26	1.65	0.39	8.42	1.72	0.9
82	1MPhT	0.22	0.29	0.18	0.54	0.22	0.21	0.35	0.36	0.25	1.49	0.74	2.16	0.3	0.27	0.34	0.14	5.89	0.41	0.09
83	BbF	0.46	0.72	0.48	1.28	0.75	0.44	0.62	0.78	0.55	1.8	1.62	2.87	0.86	0.79	1.07	0.23	5.85	0.98	0.51
84	MPy	0.39	0.47	0.3	0.81	0.33	0.34	0.4	0.5	0.32	0.92	nd	nd	nd	nd	0.47	0.17	nd	nd	0.26
85	1MPhT	0.19	0.14	0.12	0.29	0.14	0.14	0.21	0.2	0.15	1.04	0.44	1.76	0.21	0.15	0.2	0.09	4.11	0.27	0.05
86	1MPhT	nd	0.16	0.11	0.29	0.12	0.13	0.18	0.2	0.13	0.77	0.43	1.32	0.19	0.14	0.19	0.08	2.57	0.25	0.07
87	2,4,6,7-TeMDBT	nd	0.1	0.06	0.21	0.08	0.06	0.1	0.14	0.1	0.45	0.17	0.44	0.11	0.1	0.14	0.05	1.69	0.14	0.06
88	MPy	0.18	0.24	0.13	0.4	0.12	0.13	0.22	0.25	0.15	0.64	0.47	0.92	0.33	0.22	0.3	0.09	1.19	0.41	0.2
89	MPy	0.13	0.18	0.09	0.33	0.12	0.11	0.17	0.21	0.15	0.64	0.42	1.04	0.2	0.14	0.24	0.09	2.09	0.28	0.12
90	1,3,6,7-TeMDBT	nd	0.06	0.04	0.19	0.05	0.06	0.09	0.11	0.09	0.36	0.35	0.56	0.1	0.09	0.13	0.06	1.46	0.17	0.05
91	1PTN	nd	0.09	0.06	0.22	0.09	0.08	0.16	0.16	0.11	0.45	0.34	0.91	0.12	0.09	0.15	0.06	2.14	0.18	0.05
92	DMPy	nd	0.12	0.07	0.31	0.07	0.06	0.09	0.17	0.13	0.26	0.37	0.69	0.21	0.09	0.13	0.06	3.52	0.13	0.08
93	DMPy	0.24	0.59	1.12	1.46	1.11	1.25	0.04	0.12	0.09	0.2	1.18	3.04	0.07	0.1	0.04	0.04	4.34	0.97	0.03
94	DMPy	0.93	1.19	0.34	2.41	0.39	0.41	1.75	2.28	0.61	2.47	2.84	7.35	1.55	1.76	2.02	0.47	4.02	2.64	0.05
95	DMPy	0.47	0.4	0.23	0.87	0.25	0.31	0.46	0.53	0.49	1.11	0.66	1.51	0.62	0.46	0.5	0.14	2.3	0.59	0.42
96	DMPy	nd	0.56	1.19	2.06	1.24	1.29	1.93	0.57	1.11	0.55	nd	nd	nd	nd	0.53	0.51	nd	nd	0.46
97	DMPy	nd	0.44	0.25	nd	0.3	0.33	0.42	0.53	nd	1.28	0.61	3.24	2.35	2.13	2.26	nd	4.8	2.85	0.26
98	DMPy	0.43	0.41	nd	0.79	nd	nd	nd	nd	nd	nd	0.81	1.75	nd	nd	nd	nd	2.19	0.38	0.27
99	DMPy	nd	0.13	0.22	0.28	0.32	0.31	0.51	0.53	0.37	0.92	1.02	2.18	0.89	0.32	0.55	0.19	2.21	0.62	0.59
100	DMPy	nd	0.29	0.1	0.62	0.21	0.22	0.28	0.35	0.27	0.58	0.49	0.46	0.45	0.45	0.47	0.09	1	0.46	0.59
101	[2,1]BNT	12.23	6.14	4.5	11.85	5.06	4.71	7.58	8.23	5.44	15.24	13.33	24.31	5.11	4.75	7.05	2.86	62.51	6.22	3.27
102	[1,2]BNT	1.24	1.23	0.78	2.08	0.82	0.87	1.4	1.42	1.55	2.22	2.11	3.53	1.08	1.06	1.46	0.49	8.85	1.18	0.77
103	[2,3]BNT	0.27	0.42	0.23	0.81	0.28	0.27	0.46	0.5	0.93	1.16	0.98	1.66	0.39	0.39	0.5	0.22	3.99	0.51	0.21
104	BaA	1.04	1.21	0.77	2.1	0.79	0.81	1.2	1.4	1.6	1.43	1.61	2.72	1	0.91	1.32	0.46	5.29	1.49	0.81
105	MBNT	5.8	3.6	2.56	7.44	2.98	2.92	4.43	4.7	3.39	9.9	7.98	15.75	2.64	2.99	3.63	1.64	39.06	3.53	1.72
106	MBNT	10.75	1.48	1.18	3.25	5.54	1.31	2.15	2.09	1.29	5.47	4.22	6.6	1.47	1.19	1.73	0.6	21.79	2.08	0.78
107	MBNT	nd	4.83	4.59	9.91	nd	4.85	7.9	6.22	5.8	13.79	12.79	24.53	4.07	4.81	5.65	2.32	56.48	11.37	2.54
108	MBNT	2.78	0.85	0.56	1.61	0.72	0.68	0.99	0.84	0.88	1.59	1.57	2.19	0.68	0.91	0.72	0.32	6.21	0.94	0.39
109	MBNT	0.57	0.93	1.13	1.74	1.27	1.23	1.76	0.98	0.82	1.82	1.87	3.54	0.79	1.78	1.19	0.25	8.06	1.11	0.62
110	MBNT	2.57	0.39	0.26	0.71	0.33	0.33	0.5	0.39	0.47	0.94	0.74	1.42	0.25	0.35	0.31	0.14	3.75	0.48	0.23
111	MBNT	nd	1.68	1.42	3.23	1.51	1.4	2.22	2.05	2.07	4.64	3.99	7.71	1.49	1.8	1.99	0.71	18.65	2.28	1.02
112	MBNT	nd	nd	nd	nd	0.57	nd	0.95	0.52	0.57	1.15	0.93	1.64	0.74	0.5	0.43	0.32	3.88	0.9	0.25
113	MBNT	nd	nd	0.23	1.55	0.34	nd	nd	0.47	0.64	1.03	0.95	1.68	0.44	0.46	0.42	0.26	3.87	0.71	0.37
114	MCh	1.29	0.69	0.44	1.28	0.53	0.46	0.73	0.81	0.94	1.05	1.13	1.7	0.8	0.64	0.72	0.42	3.34	1.14	0.43
115	MCh	1	0.32	0.28	0.9	0.38	0.29	0.52	0.46	0.67	0.94	0.62	0.95	0.33	0.31	0.33	0.15	2.37	0.59	0.17
116	DMBNT	3.03	1.8	1.42	4.43	1.59	1.55	2.6	3.99	2.89	5.47	4.4	10.03	1.28	2.84	1.94	0.91	22.92	1.99	0.86
117	DMBNT	2.25	1.16	1.32	2.96	1.5	1.01	1.74	2.06	1.17	3.32	2.99	6.22	0.95	1.44	1.3	0.52	15.45	1.3	0.51
118	DMBNT	1.21	0.48	0.51	1.48	0.64	0.4	0.69	0.72	0.89	1.29	1.21	2.12	0.26	0.54	0.65	0.22	5.73	0.54	0.17
119	DMBNT	2.48	1.36	1.35	4.52	1.45	1.35	2.29	2.71	2.26	5.73	5.34	10.73	1.27	1.46	1.78	0.8	26.38	1.95	0.64
120	DMBNT	1.21	0.65	0.2	0.84	0.55	0.53	0.73	0.71	0.52	1.59	1.41	3.05	0.45	0.65	0.8	0.19	6.54	0.58	0.33
121	DMBNT	1.81	0.85	0.82	2.4	0.58	0.75	1.26	1.64	1.28	2.91	1.3	3.07	0.28	0.71	1.2	0.09	7.3	0.59	0.23
122	DMBNT	1.21	0.33	0.2	1.27	0.55	0.26	0.73	0.71	0.78	1.59	0.71	1.53	0.16	0.33	0.4	0.04	3.27	0.58	0.15
123	DMBNT	1.69	0.39	0.16	0.55	0.33	0.24	0.51	0.35	0.03	0.78	0.37	1.5	0.06	0.18	0.26	0.02	3.23	0.28	0.08
124	DMBNT	nd	0.82	0.96	1.93	0.96	0.7	0.92	0.79	1.4	1.83	1.76	3.49	nd	0.72	0.64	0.47	7.64	0.81	0.35
125	DMBNT	nd	0.07	0.29	0.13	0.1	0.08	0.07	0.07	0.16	0.07	0.07	0.07	nd	0.06	0.05	0.15	0.07	0.04	0.03
126	BN	nd	0.7	0.58	1.27	0.43	0.55	0.88	0.47	nd	nd	0.92	nd	0.67	0.48	nd	0.3	nd	nd	nd
127	BbFr	2.86	1.7	1.2	2.42	0.89	0.99	1.24	1.25	3.57	1.64	1.74	2.97	1.46	1.26	1.09	0.5	5.33	1.53	0.91
128	BkFr	1.92	0.95	0.41	0.97	0.27	0.29	0.49	0.34	1.41	0.33	0.59	0.91	0.89	0.66	0.58	0.14	nd	1.13	0.72
129	DDNT	nd	0.73	0.35	0.89	0.38	0.34	0.47	0.59	0.32	0.85	1	1.88	0.78	0.47	0.59	0.19	3.33	1.11	0.52
130	DDNT	nd	0.41	0.24	0.79	0.33	0.35	0.58	0.65	0.32	1.24	0.9	2.03	0.6	0.46	0.61	0.16	3.92	0.76	0.45
131	DDNT	nd	0.42	0.23	0.64	0.24	0.3	0.44	0.47	0.27	0.82	0.72	1.75	0.47	0.32	0.47	0.16	3.7	0.63	0.32
132	DDNT	nd	0.09	0.05	0.24	0.08	0.11	0.13	0.18	nd	0.34	0.2	0.64	0.13	0.05	0.15	0.06	1.55	0.21	0.1
133	DDNT	nd	0.44	0.23	0.65	0.25	0.24	0.35	0.44	0.26	0.78	0.61	1.72	0.54	0.31	0.43	0.14	2.77	0.7	0.36
134	DDNT	nd	0.61	0.36	1.02	0.42	0.48	0.59	0.76	0.42	1.43	1.14	2.61	0.64	0.49	0.64	0.24	5.56	0.87	0.45
135	DDNT	nd	0.29	0.22	0.6	0.28	0.25	0.4	0.46	0.25	0.97	0.67	1.56	0.34	0.22	0.42	0.14	3.4	0.49	0.24
136	DDNT	nd	0.93	0.54	1.33	0.61	0.56	0.84	1.01	0.53	2.1	1.43	3.85	0.82	0.58	0.82	0.35	7.5	1.27	0.57
137	DDNT	nd	1.55	0.96	2.49	1.19	1.12	1.54	1.98	0.98	3.27	2.74	6.54	1.42	1.14	1.66	0.51	12.51	2.03	1.02
138	DDNT	nd	0.98	0.59	1.47	0.72	0.66	1	1.16	0.65	2.39	1.45	4.4	0.97	0.56	0.77	0.39	8.65	1.43	0.65
139	BBBT	nd	0.84	0.5	1.77	0.34	0.53	0.75	0.59	1.68	2.71	1.06	2.75	0.44	0.36	0.3	0.2	7.19	0.35	0.15
140	DDNT	nd	0.92	0.47	1.77	0.66	0.65	1.1	1.25	0.64	1.75	1.78	4.12	1.36	0.81	1.19	0.29	7.22	1.87	0.89
141	BBBT	8.34	2.44	1.75	5.11	1.34	1.43	2.46	2.12	5.81	6.98	4.08	10.71	2.38	1.19	1.7	0.88	23.61	1.81	1.02
142	BBBT	nd	nd	nd	nd	nd	nd	nd	1.15	3.24	1.41	nd	1.24	nd	nd	nd	0.39	3.92	nd	nd
143	DNT	1.71	1.66	0.71	4.18	0.86	0.72	1.36	1.67	2.99	3.23	2.24	nd	0.67	0.69	2.62	0.56	10.52	0.7	0.43
144	DNT	nd	0.72	1.2	1.67	1.23	1.15	1.86	0.61	0.46	2.21	2.39	5.04	1.18	1.08	0.87	0.29	4.1	1.41	0.63
145	InPy	3.69	4.43	2.02	4.63	0.85	0.51	0.81	1.62	5.6	nd	1.09	0.35	2.36	2.18	4.71	0.45	nd	4.7	3.34

Explanation: The italic data are from parting samples; nd= not detected.

Table 4.

SPACs and their group division in coal samples from the Heshan Coalfield and compound abbreviations.

Compound Abbr.	SC1	SC2	SC3	SC4	SC5	SC6	SC7	SC8	SC9	HL1	HL2	HL3	HL4	HL5	HL6	SCG2	HLG1	HLG2	HLG3
DMBT	nd	nd	0	nd	0.01	0	0.01	0	0.03	0.04	nd	0.12	nd	nd	0	0.01	0.59	0.01	nd
7EBT	nd	nd	0	0.01	0.01	0	0.01	0.01	0.04	0.1	nd	0.13	nd	nd	0	0.02	0.86	0.02	Nd
TMBT	nd	nd	0	nd	0	nd	nd	nd	0.02	0.08	nd	0.11	nd	nd	nd	nd	0.56	nd	nd
total	nd	nd	0	0.01	0.02	0	0.02	0.01	0.09	0.22	nd	0.36	nd	nd	0	0.03	2.01	0.03	nd
DBT	78.98	18.53	14.98	38.21	21.4	18.91	29.35	26.83	22.68	60.14	31.09	87.34	14.56	14.67	22.07	8.07	293.67	20.27	3.67
4MDBT	82.45	18.21	15.58	41.29	21.67	19.8	29.94	29.81	22.98	80.01	43.9	121.3	15.68	16.03	22.71	9.9	372.22	23.65	4.07
2+3MDBT	55.7	12.92	11.14	28.6	14.91	13.37	21.96	20.04	15.96	56.25	36.13	85.4	11.77	11.02	15.93	6.51	256.75	15.96	3.75
1MDBT	4.78	1.88	1.11	2.77	1.12	1.11	2.01	1.03	0.72	3.65	1.7	5.31	1.35	1.31	0.76	0.05	15.39	1.77	0.14
3EDBT	0.41	0.19	0.15	0.4	0.21	0.18	0.36	0.32	0.39	1.72	0.63	2.32	0.16	0.21	0.28	0.16	6.56	0.28	0.08
DMDBT	19.65	5.26	4.48	13.11	6.63	5.88	9.28	9.24	7	29.86	17.36	48.52	4.66	4.53	6.37	3.35	135.92	7.81	1.35
4,6-DMDBT	19.65	5.26	4.48	13.11	6.63	5.88	9.28	9.24	7	29.86	17.36	48.52	4.66	4.53	6.37	3.35	135.92	7.81	1.35
2,4-DMDBT	11.15	3.29	2.81	8.05	3.97	3.63	5.71	5.54	4.31	16.78	10.25	26.94	2.73	2.58	3.67	2.1	76.41	4.44	0.86
2,6-DMDBT	14.04	3.25	3.43	7.95	4.03	4.18	5.95	5.96	4.84	18.95	11.92	29.73	2.98	3.43	4.42	2.14	86.33	4.82	1.03
3,6-DMDBT	19.95	4.46	3.36	9.48	5.43	4.24	7.17	7.26	5.28	22.76	17.12	39.06	4.26	3.35	5.36	2.34	103.02	6.74	1.6
2,7-+3,7-DMDBT	7.21	2.26	1.99	5.34	2.73	2.41	3.91	4.08	3.12	13.28	9.74	22.26	2.29	2.19	2.81	1.35	61.23	3.48	0.98
1,6-+1,4-DMDBT	3.02	0.86	0.74	1.72	0.95	0.81	1.37	1.49	1.16	4.87	2.89	6.97	0.88	0.79	1.03	0.52	nd	1.44	0.26
1,3-+3,4-DMDBT	3.7	1.32	1.06	2.99	1.42	1.21	1.93	2.11	2.39	6.69	5.16	10.98	1.38	1.19	1.64	nd	30.84	2.11	0.67
1,7-DMDBT	nd	nd	nd	nd	nd	nd	nd	nd	nd	2.01	1.6	3.52	0.46	0.43	0.64	0.72	8.82	0.79	0.26
2,3+1,9-DMDBT	0.4	0.28	0.2	0.49	0.25	0.23	0.37	0.33	nd	1.69	0.9	1.99	0.23	0.18	0.27	nd	5.71	0.34	0.12
2,4,6-TMDBT	7.98	7.03	4.94	14.76	5.8	5.7	7.56	9.18	9.9	39.33	21.66	48.26	6.27	6.09	7.35	3.78	114.19	11.55	3.78
2,4,8-+2,4,7-TMDBT	0.76	0.74	0.47	0.82	0.52	0.54	0.42	0.51	0.55	3.73	2.05	4.57	0.66	0.58	0.7	0.21	10.82	1.1	0.36
1,4,6-TMDBT	1.14	0.93	0.52	1.48	0.64	0.6	0.76	0.92	0.99	4.14	2.28	5.08	0.83	0.87	1.05	0.38	12.02	1.65	0.54
1,4,8-TMDBT	0.38	0.37	0.234	0.574	0.174	0.27	0.294	0.357	0.385	1.863	1.026	2.286	0.33	0.38	0.38	0.147	5.409	0.38	0.38
1,4,7-TMDBT	0.57	0.56	0.34	0.66	0.2	0.39	0.34	0.41	0.44	2.69	1.48	3.3	0.5	0.44	0.53	0.17	7.81	0.83	0.27
2,6,7-TMDBT	0.27	0.3	0.18	0.33	0.12	0.21	0.17	0.2	0.22	1.45	0.8	1.78	0.26	0.2	0.25	0.08	4.21	0.39	0.13
1,3,7-TMDBT	0.38	0.55	0.31	0.57	0.23	0.36	0.29	0.36	0.39	2.48	1.37	3.05	0.55	0.38	0.38	0.15	7.21	0.38	0.38
1,4,6,8-TeMDBT	0.38	0.37	0.26	0.82	0.29	0.3	0.42	0.51	0.55	2.07	1.14	2.54	0.33	0.29	0.35	0.21	6.01	0.55	0.18
2,4,6,7-TeMDBT	nd	0.1	0.06	0.21	0.08	0.06	0.1	0.14	0.1	0.45	0.17	0.44	0.11	0.1	0.14	0.05	1.69	0.14	0.06
1,3,6,7-TeMDBT	nd	0.06	0.04	0.19	0.05	0.06	0.09	0.11	0.09	0.36	0.35	0.56	0.1	0.09	0.13	0.06	1.46	0.17	0.05
T-DBT	313.30	83.72	68.38	180.81	92.82	84.45	129.75	126.74	104.45	377.22	222.72	563.51	73.33	71.33	99.22	42.45	1623.70	111.04	24.97
MPhT	0.47	0.36	0.3	0.79	0.37	0.31	0.52	0.54	0.38	2.07	1.09	3.21	0.4	0.33	0.44	0.21	8.58	0.56	0.12
MPhT	0.22	0.29	0.18	0.54	0.22	0.21	0.35	0.36	0.25	1.49	0.74	2.16	0.3	0.27	0.34	0.14	5.89	0.41	0.09
MPhT	0.19	0.14	0.12	0.29	0.14	0.14	0.21	0.2	0.15	1.04	0.44	1.76	0.21	0.15	0.2	0.09	4.11	0.27	0.05
MPhT	nd	0.16	0.11	0.29	0.12	0.13	0.18	0.2	0.13	0.77	0.43	1.32	0.19	0.14	0.19	0.08	2.57	0.25	0.07
total	0.88	0.95	0.71	1.91	0.85	0.79	1.26	1.3	0.91	5.37	2.7	8.45	1.1	0.89	1.17	0.52	21.15	1.49	0.33
1PTN	nd	0.09	0.06	0.22	0.09	0.08	0.16	0.16	0.11	0.45	0.34	0.91	0.12	0.09	0.15	0.06	2.14	0.18	0.05
total	nd	0.09	0.06	0.22	0.09	0.08	0.16	0.16	0.11	0.45	0.34	0.91	0.12	0.09	0.15	0.06	2.14	0.18	0.05
BNT	12.23	6.14	4.5	11.85	5.06	4.71	7.58	8.23	5.44	15.24	13.33	24.31	5.11	4.75	7.05	2.86	62.51	6.22	3.27
BNT	1.24	1.23	0.78	2.08	0.82	0.87	1.4	1.42	1.55	2.22	2.11	3.53	1.08	1.06	1.46	0.49	8.85	1.18	0.77
BNT	0.27	0.42	0.23	0.81	0.28	0.27	0.46	0.5	0.93	1.16	0.98	1.66	0.39	0.39	0.5	0.22	3.99	0.51	0.21
MBNT	5.8	3.6	2.56	7.44	2.98	2.92	4.43	4.7	3.39	9.9	7.98	15.75	2.64	2.99	3.63	1.64	39.06	3.53	1.72
MBNT	10.75	1.48	1.18	3.25	5.54	1.31	2.15	2.09	1.29	5.47	4.22	6.6	1.47	1.19	1.73	0.6	21.79	2.08	0.78
MBNT	nd	4.83	4.59	9.91	nd	4.85	7.9	6.22	5.8	13.79	12.79	24.53	4.07	4.81	5.65	2.32	56.48	11.37	2.54
MBNT	2.78	0.85	0.56	1.61	0.72	0.68	0.99	0.84	0.88	1.59	1.57	2.19	0.68	0.91	0.72	0.32	6.21	0.94	0.39
MBNT	0.57	0.93	1.13	1.74	1.27	1.23	1.76	0.98	0.82	1.82	1.87	3.54	0.79	1.78	1.19	0.25	8.06	1.11	0.62
MBNT	2.57	0.39	0.26	0.71	0.33	0.33	0.5	0.39	0.47	0.94	0.74	1.42	0.25	0.35	0.31	0.14	3.75	0.48	0.23
MBNT	nd	1.68	1.42	3.23	1.51	1.4	2.22	2.05	2.07	4.64	3.99	7.71	1.49	1.8	1.99	0.71	18.65	2.28	1.02
MBNT	nd	nd	nd	nd	0.57	nd	0.95	0.52	0.57	1.15	0.93	1.64	0.74	0.5	0.43	0.32	3.88	0.9	0.25
MBNT	nd	nd	0.23	1.55	0.34	nd	nd	0.47	0.64	1.03	0.95	1.68	0.44	0.46	0.42	0.26	3.87	0.71	0.37
DMBNT	3.03	1.8	1.42	4.43	1.59	1.55	2.6	3.99	2.89	5.47	4.4	10.03	1.28	2.84	1.94	0.91	22.92	1.99	0.86
DMBNT	2.25	1.16	1.32	2.96	1.5	1.01	1.74	2.06	1.17	3.32	2.99	6.22	0.95	1.44	1.3	0.52	15.45	1.3	0.51
DMBNT	1.21	0.48	0.51	1.48	0.64	0.4	0.69	0.72	0.89	1.29	1.21	2.12	0.26	0.54	0.65	0.22	5.73	0.54	0.17
DMBNT	2.48	1.36	1.35	4.52	1.45	1.35	2.29	2.71	2.26	5.73	5.34	10.73	1.27	1.46	1.78	0.8	26.38	1.95	0.64
DMBNT	1.21	0.65	0.2	0.84	0.55	0.53	0.73	0.71	0.52	1.59	1.41	3.05	0.45	0.65	0.8	0.19	6.54	0.58	0.33
DMBNT	1.81	0.85	0.82	2.4	0.58	0.75	1.26	1.64	1.28	2.91	1.3	3.07	0.28	0.71	1.2	0.09	7.3	0.59	0.23
DMBNT	1.21	0.33	0.2	1.27	0.55	0.26	0.73	0.71	0.78	1.59	0.71	1.53	0.16	0.33	0.4	0.04	3.27	0.58	0.15
DMBNT	1.69	0.39	0.16	0.55	0.33	0.24	0.51	0.35	0.03	0.78	0.37	1.5	0.06	0.18	0.26	0.02	3.23	0.28	0.08
DMBNT	nd	0.82	0.96	1.93	0.96	0.7	0.92	0.79	1.4	1.83	1.76	3.49	nd	0.72	0.64	0.47	7.64	0.81	0.35
DMBNT	nd	0.07	0.29	0.13	0.1	0.08	0.07	0.07	0.16	0.07	0.07	0.07	nd	0.06	0.05	0.15	0.07	0.04	0.03
total	51.1	29.46	24.67	64.69	27.67	25.44	41.88	42.16	35.23	83.53	71.02	136.37	23.86	29.92	34.1	13.54	335.63	39.97	15.52
DDNT	nd	0.73	0.35	0.89	0.38	0.34	0.47	0.59	0.32	0.85	1	1.88	0.78	0.47	0.59	0.19	3.33	1.11	0.52
DDNT	nd	0.41	0.24	0.79	0.33	0.35	0.58	0.65	0.32	1.24	0.9	2.03	0.6	0.46	0.61	0.16	3.92	0.76	0.45
DDNT	nd	0.42	0.23	0.64	0.24	0.3	0.44	0.47	0.27	0.82	0.72	1.75	0.47	0.32	0.47	0.16	3.7	0.63	0.32
DDNT	nd	0.09	0.05	0.24	0.08	0.11	0.13	0.18	nd	0.34	0.2	0.64	0.13	0.05	0.15	0.06	1.55	0.21	0.1
DDNT	nd	0.44	0.23	0.65	0.25	0.24	0.35	0.44	0.26	0.78	0.61	1.72	0.54	0.31	0.43	0.14	2.77	0.7	0.36
DDNT	nd	0.61	0.36	1.02	0.42	0.48	0.59	0.76	0.42	1.43	1.14	2.61	0.64	0.49	0.64	0.24	5.56	0.87	0.45
DDNT	nd	0.29	0.22	0.6	0.28	0.25	0.4	0.46	0.25	0.97	0.67	1.56	0.34	0.22	0.42	0.14	3.4	0.49	0.24
DDNT	nd	0.93	0.54	1.33	0.61	0.56	0.84	1.01	0.53	2.1	1.43	3.85	0.82	0.58	0.82	0.35	7.5	1.27	0.57
DDNT	nd	1.55	0.96	2.49	1.19	1.12	1.54	1.98	0.98	3.27	2.74	6.54	1.42	1.14	1.66	0.51	12.51	2.03	1.02
DDNT	nd	0.98	0.59	1.47	0.72	0.66	1	1.16	0.65	2.39	1.45	4.4	0.97	0.56	0.77	0.39	8.65	1.43	0.65
DDNT	nd	0.92	0.47	1.77	0.66	0.65	1.1	1.25	0.64	1.75	1.78	4.12	1.36	0.81	1.19	0.29	7.22	1.87	0.89
total	nd	7.37	4.24	11.89	5.16	5.06	7.44	8.95	4.64	15.94	12.64	31.1	8.07	5.41	7.75	2.63	60.11	11.37	5.57
DNT	1.71	1.66	0.71	4.18	0.86	0.72	1.36	1.67	2.99	3.23	2.24	nd	0.67	0.69	2.62	0.56	10.52	0.7	0.43
DNT	nd	0.72	1.2	1.67	1.23	1.15	1.86	0.61	0.46	2.21	2.39	5.04	1.18	1.08	0.87	0.29	4.1	1.41	0.63
total	1.71	2.38	1.91	5.85	2.09	1.87	3.22	2.28	3.45	5.44	4.63	5.04	1.85	1.77	3.49	0.85	14.62	2.11	1.06
BBBT	nd	0.84	0.5	1.77	0.34	0.53	0.75	0.59	1.68	2.71	1.06	2.75	0.44	0.36	0.3	0.2	7.19	0.35	0.15
BBBT	8.34	2.44	1.75	5.11	1.34	1.43	2.46	2.12	5.81	6.98	4.08	10.71	2.38	1.19	1.7	0.88	23.61	1.81	1.02
BBBT	nd	nd	nd	nd	nd	nd	nd	1.15	3.24	1.41	nd	1.24	nd	nd	nd	0.39	3.92	nd	nd
total	8.34	3.28	2.25	6.88	1.68	1.96	3.21	3.86	10.73	11.1	5.14	14.7	2.82	1.55	2	1.47	34.72	2.16	1.17

Explanation: The sulfur containing compounds include benzothiophenes (BTs), dibenzothiophenes (DBTs), benzonaphthothiophenes (BNTs), methylphenanthro[4,5-bcd]thiophene (MPhT), dinaphthothiophene (DNT), 1-phenylthionaphthalene (1-PTN), dihydrodinaphthothiophene (DDNT), and benzobisbenzothiophene (BBBT). The italic data are from parting samples; nd= not detected.

1.1. Global distribution of high-sulfur coal

Table 1 holds the basic information of high-sulfur coal all over the world. In total, there are from 16 countries. All information and data are from references which can be found in the related article [1].

1.2. Identification of aromatic compounds

Detailed quantification of the PACs was performed by GC and GC-MS. The identified PACs and their abbreviations from 15 coal samples and 4 parting samples are presented in Table 2. The ion chromatograms of the compounds are in Zhao et al. [1].

1.3. Quantitative of polycyclic aromatic compounds

The contents of 145 compounds were listed in Table 3.

2. Experimental

Approximately, 5 g (size <0.2 mm) of coal samples were wrapped in the extracted filter paper and put into the Soxhlet extractor using dichloromethane solvent for 48 h (Fig. 1A). Extracted yields were determined by gravimetrically after removal of the dichloromethane. The extracts were separated into three fractions: saturated hydrocarbons, aromatic hydrocarbons, and hetero-hydrocarbons by column chromatography using pre-washed silica gel (70–230 mesh, 50 cm × 1 cm) (Fig. 1B). Each fraction was collected in 40 ml volume; the alkanes were eluted using n-hexane, aromatic hydrocarbons were eluted using dichloromethane, and polar hydrocarbons were using methanol.

Fig. 1.

Flow diagram of experiment.

GC analyses of collected aromatic hydrocarbon fractions were carried out on an Agilent 7820A gas chromatograph equipped with a HP-5MS UI fused silica column (30 m × 0.25 mm i.d.) coated. The GC temperature was programmed from 60 to 300 °C at 4 °C min⁻¹ and hold for 15 min and hydrogen as carrier gas. The compounds were quantified by international standard (Squalane) and data were acquired and processed using the Chemstation software.

The identification of individual compounds was performed by GC-MS analysis on a GC-MS system coupled with Hewlett-Packard model 6890 GC and Hewlett-Packard model 5973 quadrupole MSD. Squalane was added to the aromatic hydrocarbon fraction as internal standard prior to analysis. GC separation was achieved on a fused silica capillary column coated with DB5-MS (30 m × 0.25 mm i.d., 0.25 µm film thickness). The analysis conditions were as follows: detector temperature of 60 °C for 5 min, increased from 60 °C to 300 °C at a rate of 4 °C min⁻¹, and finally isothermally held at 300 °C for 15 min, with helium as the carrier gas. The sample was injected at a split ratio of 30:1 with an injector temperature of 290 °C. The mass spectrometer was operated in electron impact mode at 70 eV ionization energy and scanned from 50 to 650 Da. Individual hydrocarbon was identified through comparisons of mass spectra with literature and library data, along with interpretations of mass spectrometric fragmentation patterns [2,3].

Ethics Statement

Not applicable.

CRediT Author Statement

Cunliang Zhao, Qiaojing Zhao and Xiangchun Chang: regional geology study, collection of coal samples; Shenjun Qin, Qiaojing Zhao, Yuzhuang Sun and Balaji Panchal: analysis of organic experiments and discussed these data; Qiaojing Zhao: collected all data and wrote the manuscript; Yuzhuang Sun: conception of the study and finished final manuscript; Balaji Panchal: improved English.

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.