To begin, we’ll load foqat and show three datasets in foqat:voc is a dataset about time series of volatile organic compounds with 1-hour resolution.
library(foqat)
head(voc)
#> Time Propylene Acetylene n.Butane trans.2.Butene Cyclohexane
#> 1 2020-05-01 00:00:00 0.233 0.1750 0.544 0.020 0.1020
#> 2 2020-05-01 01:00:00 0.376 0.2025 0.704 0.028 0.1045
#> 3 2020-05-01 02:00:00 0.519 0.2300 0.864 0.036 0.1070
#> 4 2020-05-01 03:00:00 0.805 0.2850 1.184 0.052 0.1120
#> 5 2020-05-01 04:00:00 0.658 0.2920 1.304 0.075 0.1230
#> 6 2020-05-01 05:00:00 0.538 0.3700 0.904 0.049 0.1110Convert VOC unit and analyse VOC concentration
vocct() allows you to convert unit of VOCs between micrograms per cubic meter (ugm) and parts per billion by volume (ppbv); conduct statistics of VOC concentrations.
You need to set unit into “ugm” or “ppbv”. “ugm” means ug m-3. “ppbv” means part per billion volumn.
voc_con=vocct(voc, unit = "ppbv")
summary(voc_con)
#> Length Class Mode
#> MW_Result 7 data.frame list
#> Con_ugm 6 data.frame list
#> Con_ugm_stat 9 data.frame list
#> Con_ugm_group 4 data.frame list
#> Con_ugm_group_stat 9 data.frame list
#> Con_ppbv 6 data.frame list
#> Con_ppbv_stat 9 data.frame list
#> Con_ppbv_group 4 data.frame list
#> Con_ppbv_group_stat 9 data.frame listMW_Result is the matched Molecular Weight (MW) value results.
voc_con[["MW_Result"]]
#> Name CAS Matched_Name MIR MW Group Raw_order
#> 3 n-Butane 106-97-8 n-butane 1.15 58.12 Alkanes 3
#> 5 Cyclohexane 110-82-7 cyclohexane 1.25 84.16 Alkanes 5
#> 1 Propylene 115-07-1 propene 11.66 42.08 Alkenes 1
#> 4 trans-2-Butene 624-64-6 trans-2-butene 15.16 56.11 Alkenes 4
#> 2 Acetylene 74-86-2 acetylene 0.95 26.04 Alkynes 2Con_ugm is time series of VOC mass concentrations by species.
head(voc_con[["Con_ugm"]])
#> Time n.Butane Cyclohexane Propylene trans.2.Butene Acetylene
#> 1 2020-05-01 00:00:00 1.293132 0.3510947 0.4010052 0.04589746 0.1863792
#> 2 2020-05-01 01:00:00 1.673465 0.3597000 0.6471157 0.06425644 0.2156673
#> 3 2020-05-01 02:00:00 2.053798 0.3683052 0.8932262 0.08261543 0.2449555
#> 4 2020-05-01 03:00:00 2.814464 0.3855157 1.3854472 0.11933339 0.3035318
#> 5 2020-05-01 04:00:00 3.099714 0.4233789 1.1324525 0.17211547 0.3109870
#> 6 2020-05-01 05:00:00 2.148881 0.3820736 0.9259262 0.11244877 0.3940588Con_ugm_stat is the statistics of VOC mass concentration by species.
voc_con[["Con_ugm_stat"]]
#> Species Mean SD Min Q25 Q50 Q75 Max Proportion
#> 1 n.Butane 2.569 2.147 0.780 1.331 1.916 2.793 13.371 0.5478
#> 3 Propylene 1.206 0.970 0.401 0.642 0.883 1.255 6.993 0.2571
#> 5 Acetylene 0.441 0.196 0.119 0.310 0.399 0.533 1.041 0.0940
#> 2 Cyclohexane 0.350 0.139 0.227 0.268 0.308 0.386 1.215 0.0746
#> 4 trans.2.Butene 0.124 0.063 0.046 0.087 0.103 0.129 0.461 0.0264Con_ugm_group is the time series of VOC mass concentration classified by groups.
head(voc_con[["Con_ugm_group"]])
#> Time Alkanes Alkenes_exclude_BVOC Alkynes
#> 1 2020-05-01 00:00:00 1.644227 0.4469027 0.1863792
#> 2 2020-05-01 01:00:00 2.033165 0.7113722 0.2156673
#> 3 2020-05-01 02:00:00 2.422103 0.9758416 0.2449555
#> 4 2020-05-01 03:00:00 3.199980 1.5047806 0.3035318
#> 5 2020-05-01 04:00:00 3.523093 1.3045680 0.3109870
#> 6 2020-05-01 05:00:00 2.530955 1.0383750 0.3940588Con_ugm_group_stat is the statistics of VOC mass concentration according to major groups.
voc_con[["Con_ugm_group_stat"]]
#> Species Mean SD min Q25 Q50 Q75 Max Proportion
#> 1 Alkanes 2.919 2.244 1.031 1.639 2.282 3.114 13.791 0.6225
#> 2 Alkenes_exclude_BVOC 1.329 1.023 0.447 0.744 0.994 1.360 7.454 0.2834
#> 3 Alkynes 0.441 0.196 0.119 0.310 0.399 0.533 1.041 0.0940Con_ppbv is the time series of VOC volume concentration by species.
head(voc_con[["Con_ppbv"]])
#> Time n.Butane Cyclohexane Propylene trans.2.Butene Acetylene
#> 1 2020-05-01 00:00:00 0.544 0.1020 0.233 0.020 0.1750
#> 2 2020-05-01 01:00:00 0.704 0.1045 0.376 0.028 0.2025
#> 3 2020-05-01 02:00:00 0.864 0.1070 0.519 0.036 0.2300
#> 4 2020-05-01 03:00:00 1.184 0.1120 0.805 0.052 0.2850
#> 5 2020-05-01 04:00:00 1.304 0.1230 0.658 0.075 0.2920
#> 6 2020-05-01 05:00:00 0.904 0.1110 0.538 0.049 0.3700Con_ppbv_stat is the statistics of VOC volume concentration by species.
voc_con[["Con_ppbv_stat"]]
#> species Mean sd Min Q25 Q50 Q75 Max Proportion
#> 1 n.Butane 1.081 0.903 0.328 0.560 0.806 1.175 5.625 0.4598
#> 3 Propylene 0.700 0.563 0.233 0.373 0.513 0.729 4.063 0.2977
#> 5 Acetylene 0.414 0.184 0.112 0.292 0.375 0.500 0.977 0.1761
#> 2 Cyclohexane 0.102 0.040 0.066 0.078 0.090 0.112 0.353 0.0434
#> 4 trans.2.Butene 0.054 0.027 0.020 0.038 0.045 0.056 0.201 0.0230Con_ppbv_group is the time series of VOC volume concentration according to major groups.
head(voc_con[["Con_ppbv_group"]])
#> Time Alkanes Alkenes_exclude_BVOC Alkynes
#> 1 2020-05-01 00:00:00 0.6460 0.253 0.1750
#> 2 2020-05-01 01:00:00 0.8085 0.404 0.2025
#> 3 2020-05-01 02:00:00 0.9710 0.555 0.2300
#> 4 2020-05-01 03:00:00 1.2960 0.857 0.2850
#> 5 2020-05-01 04:00:00 1.4270 0.733 0.2920
#> 6 2020-05-01 05:00:00 1.0150 0.587 0.3700Con_ppbv_group_stat is the time series of VOC volume concentration classified by groups.
voc_con[["Con_ppbv_group_stat"]]
#> Species Mean SD Min Q25 Q50 Q75 Max Proportion
#> 1 Alkanes 1.182 0.931 0.401 0.645 0.922 1.271 5.747 0.5030
#> 2 Alkenes_exclude_BVOC 0.754 0.587 0.253 0.421 0.562 0.775 4.264 0.3209
#> 3 Alkynes 0.414 0.184 0.112 0.292 0.375 0.500 0.977 0.1762Calculate ozone formation potential
The ofp() allows you to statistics time series:
voc_ofp=ofp(voc)
summary(voc_ofp)
#> Length Class Mode
#> MIR_Result 8 data.frame list
#> OFP_Result 6 data.frame list
#> OFP_Result_stat 9 data.frame list
#> OFP_Result_group 4 data.frame list
#> OFP_Result_group_stat 9 data.frame listMIR_Result is the matched MIR value results.
voc_ofp[["MIR_Result"]]
#> Name CAS Matched_Name MIR MIR_type MW Group Raw_order
#> 3 n-Butane 106-97-8 n-butane 1.15 USA 58.12 Alkanes 3
#> 5 Cyclohexane 110-82-7 cyclohexane 1.25 USA 84.16 Alkanes 5
#> 1 Propylene 115-07-1 propene 11.66 USA 42.08 Alkenes 1
#> 4 trans-2-Butene 624-64-6 trans-2-butene 15.16 USA 56.11 Alkenes 4
#> 2 Acetylene 74-86-2 acetylene 0.95 USA 26.04 Alkynes 2OFP_Result is the OFP time series of VOC by species.
head(voc_ofp[["OFP_Result"]])
#> Time n.Butane Cyclohexane Propylene trans.2.Butene Acetylene
#> 1 2020-05-01 00:00:00 0.757 0.224 2.382 0.354 0.090
#> 2 2020-05-01 01:00:00 0.980 0.229 3.843 0.496 0.104
#> 3 2020-05-01 02:00:00 1.203 0.235 5.305 0.638 0.119
#> 4 2020-05-01 03:00:00 1.649 0.245 8.229 0.922 0.147
#> 5 2020-05-01 04:00:00 1.816 0.270 6.726 1.329 0.150
#> 6 2020-05-01 05:00:00 1.259 0.243 5.499 0.868 0.191OFP_Result_stat is the statistics of OFP of VOC by species.
voc_ofp[["OFP_Result_stat"]]
#> Species Mean SD Min Q25 Q50 Q75 Max Proportion
#> 3 Propylene 7.160 5.759 2.382 3.812 5.244 7.452 41.531 0.7119
#> 1 n.Butane 1.505 1.258 0.457 0.779 1.122 1.636 7.833 0.1496
#> 4 trans.2.Butene 0.957 0.484 0.355 0.673 0.798 0.997 3.562 0.0952
#> 2 Cyclohexane 0.223 0.089 0.145 0.171 0.196 0.246 0.774 0.0222
#> 5 Acetylene 0.213 0.095 0.058 0.150 0.193 0.258 0.504 0.0212OFP_Result_group is the time series of VOC classified by groups.
head(voc_ofp[["OFP_Result_group"]])
#> Time Alkanes Alkenes_exclude_BVOC Alkynes
#> 1 2020-05-01 00:00:00 0.981 2.736 0.090
#> 2 2020-05-01 01:00:00 1.209 4.340 0.104
#> 3 2020-05-01 02:00:00 1.438 5.943 0.119
#> 4 2020-05-01 03:00:00 1.894 9.150 0.147
#> 5 2020-05-01 04:00:00 2.085 8.055 0.150
#> 6 2020-05-01 05:00:00 1.502 6.368 0.191OFP_Result_group_stat is the statistics of OFP of VOC according to major groups.
voc_ofp[["OFP_Result_group_stat"]]
#> Species Mean SD Min Q25 Q50 Q75 Max Proportion
#> 2 Alkenes_exclude_BVOC 8.117 6.172 2.736 4.588 6.125 8.266 45.093 0.8070
#> 1 Alkanes 1.728 1.320 0.617 0.977 1.352 1.840 8.100 0.1718
#> 3 Alkynes 0.213 0.095 0.058 0.150 0.193 0.258 0.504 0.0212Calculate OH reactivity
The loh() allows you to statistics time series:
voc_loh=loh(voc)
summary(voc_loh)
#> Length Class Mode
#> KOH_Result 8 data.frame list
#> LOH_Result 6 data.frame list
#> LOH_Result_stat 9 data.frame list
#> LOH_Result_group 4 data.frame list
#> LOH_Result_group_stat 9 data.frame listKOH_Result is the matched KOH value results.
voc_loh[["KOH_Result"]]
#> Name CAS Matched_Name Koh Koh_type MW Group
#> 3 n-Butane 106-97-8 n-butane 2.36e-12 Atkinson 58.12 Alkanes
#> 5 Cyclohexane 110-82-7 cyclohexane 6.97e-12 Atkinson 84.16 Alkanes
#> 1 Propylene 115-07-1 propene 2.63e-11 Atkinson 42.08 Alkenes
#> 4 trans-2-Butene 624-64-6 trans-2-butene 6.40e-11 Atkinson 56.11 Alkenes
#> 2 Acetylene 74-86-2 acetylene 8.15e-13 AopWin 26.04 Alkynes
#> Raw_order
#> 3 3
#> 5 5
#> 1 1
#> 4 4
#> 2 2LOH_Result is the LOH time series of VOC by species.
head(voc_loh[["LOH_Result"]])
#> Time n.Butane Cyclohexane Propylene trans.2.Butene
#> 1 2020-05-01 00:00:00 0.03162059 0.01751024 0.1509283 0.03152601
#> 2 2020-05-01 01:00:00 0.04092076 0.01793941 0.2435581 0.04413641
#> 3 2020-05-01 02:00:00 0.05022093 0.01836858 0.3361880 0.05674682
#> 4 2020-05-01 03:00:00 0.06882128 0.01922693 0.5214476 0.08196763
#> 5 2020-05-01 04:00:00 0.07579641 0.02111528 0.4262267 0.11822254
#> 6 2020-05-01 05:00:00 0.05254598 0.01905526 0.3484954 0.07723873
#> Acetylene
#> 1 0.003512810
#> 2 0.004064823
#> 3 0.004616836
#> 4 0.005720863
#> 5 0.005861375
#> 6 0.007427085LOH_Result_stat is the statistics of LOH of VOC by species.
voc_loh[["LOH_Result_stat"]]
#> Species Mean sd Min Q25 Q50 Q75 Max Proportion
#> 3 Propylene 0.454 0.365 0.151 0.242 0.332 0.472 2.632 0.7241
#> 4 trans.2.Butene 0.085 0.043 0.032 0.060 0.071 0.089 0.317 0.1356
#> 1 n.Butane 0.063 0.053 0.019 0.033 0.047 0.068 0.327 0.1005
#> 2 Cyclohexane 0.017 0.007 0.011 0.013 0.015 0.019 0.061 0.0271
#> 5 Acetylene 0.008 0.004 0.002 0.006 0.008 0.010 0.020 0.0128LOH_Result_group is the LOH time series of VOC classified by groups.
head(voc_loh[["LOH_Result_group"]])
#> Time Alkanes Alkenes_exclude_BVOC Alkynes
#> 1 2020-05-01 00:00:00 0.04913082 0.1824543 0.003512810
#> 2 2020-05-01 01:00:00 0.05886017 0.2876945 0.004064823
#> 3 2020-05-01 02:00:00 0.06858952 0.3929348 0.004616836
#> 4 2020-05-01 03:00:00 0.08804821 0.6034152 0.005720863
#> 5 2020-05-01 04:00:00 0.09691170 0.5444493 0.005861375
#> 6 2020-05-01 05:00:00 0.07160123 0.4257341 0.007427085LOH_Result_group_stat is the statistics of LOH of VOC according to major groups.
voc_loh[["LOH_Result_group_stat"]]
#> Species Mean SD Min Q25 Q50 Q75 Max Proportion
#> 2 Alkenes_exclude_BVOC 0.539 0.402 0.182 0.309 0.408 0.545 2.949 0.8596
#> 1 Alkanes 0.080 0.057 0.032 0.048 0.064 0.085 0.348 0.1276
#> 3 Alkynes 0.008 0.004 0.002 0.006 0.008 0.010 0.020 0.0128