Mercurial > repos > melpetera > acorf
diff ACF/data/default_list.csv @ 2:15430e89c97d draft default tip
Uploaded
author | melpetera |
---|---|
date | Thu, 07 Nov 2019 03:42:14 -0500 |
parents | d03fcbeb0a77 |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ACF/data/default_list.csv Thu Nov 07 03:42:14 2019 -0500 @@ -0,0 +1,225 @@ +adduit -2H+Na+K 59.9378259 +adduit H 1.007825032 +adduit -H+K 37.95588165 +adduit -H+Na 21.98194425 +adduit -3H+3Na 65.94583274 +adduit -4H+4K 151.8235266 +adduit -4H+4Na 87.92777699 +adduit -3H+3K 113.8676449 +adduit -2H+2K 75.9117633 +adduit -2H+2Na 43.9638885 +adduit 2H 2.015650064 +adduit Cl 34.96885268 +adduit -2H+Ca 37.94694092 +isotope 13C db 0.501677419 +isotope 13C 1.003354838 +isotope 15N 0.997034893 +isotope 18O 2.00424638 +isotope 34S 1.9957959 +isotope 41K 1.99811908 +isotope 37Cl 1.99704991 +isotope 13C2 2.006709676 +isotope 13C3 3.010064513 +isotope 13C+37Cl 3.000404748 +isotope 13C+18O 3.007601218 +isotope 13C+34S 2.999150738 +isotope 44Ca 3.99289082 +adduit CH3OH 32.02621475 +adduit CH3CN 41.0265491 +adduit H2O 18.01056468 +adduit 2(H2O 36.02112937 +adduit NaCl 57.95862196 +adduit HCOOH 46.0054793 +adduit +(HCOOH)+(HCOOK) 129.9668403 +adduit +(HCOOH)+(HCOONa) 113.9929029 +adduit +(HCOOH)+2(HCOONa) 181.9803264 +adduit HCOOK 83.96136095 +adduit +(HCOOK)+(HCOONa) 151.9487845 +adduit HCOONa 67.98742355 +adduit 2(HCOOH) 92.01095861 +adduit +2(HCOOH)+(HCOOK) 175.9723196 +adduit +2(HCOOH)+(HCOONa) 159.9983822 +adduit 2(HCOOK) 167.9227219 +adduit 2(HCOONa) 135.9748471 +fragment C11H18O9 294.0950822 +fragment C12H16O12 352.064176 +fragment C12H20O9 308.1107322 +fragment C2H2O 42.01056468 +fragment C2H3. 27.0229265 +fragment C2H3N 41.0265491 +fragment C2H3NO3 89.01129296 +fragment C2H3O. 43.01784112 +fragment C2H4 28.03130013 +fragment C2H4N. 42.03382553 +fragment C2H4O 44.02621475 +fragment C2H5. 29.03857656 +fragment C2H5N 43.04219916 +fragment C2H5NO2 75.0320284 +fragment C2H5O. 45.03349118 +fragment C2H5O6P 155.9823745 +fragment C2H6 30.04695019 +fragment C2H7N 45.05784922 +fragment C2HNO2 71.00072827 +fragment C3H4O3 88.01604399 +fragment C3H5. 41.03857656 +fragment C3H5NO2 87.0320284 +fragment -(C3H5O2NS)-(NH3) 136.0306485 +fragment C3H5O2NS 119.0040994 +fragment C3H6 42.04695019 +fragment C3H6O3 90.03169405 +fragment C3H7. 43.05422662 +fragment C3H7O2N 89.04767846 +fragment C3H7O2NS 121.0197495 +fragment C3H7O6P 169.9980246 +fragment C4H6 54.04695019 +fragment C4H6O2 86.03677943 +fragment C4H6O4 118.0266087 +fragment C4H7. 55.05422662 +fragment C4H8O3 104.0473441 +fragment C4H9 57.07042529 +fragment C5H7O3N 129.0425931 +fragment C5H8O3NS 162.0224891 +fragment C5H8O4 132.0422587 +fragment C6H10O4 146.0579088 +fragment -(C6H10O5)-(H2O) 180.0633881 +fragment C6H10O5 162.0528234 +fragment C6H10O7 194.0426527 +fragment C6H8O6 176.032088 +fragment CH2O 30.01056468 +fragment -(CH2S)-(HCOOH) 91.99320037 +fragment -(CH2S)-(NH3) 63.01427016 +fragment CH2S 45.98772106 +fragment CH3. 15.0229265 +fragment CH3COO. 59.01275574 +fragment CH3COOH 60.02112937 +fragment CH3N 29.0265491 +fragment CH3O. 31.01784112 +fragment CH3OH 32.02621475 +fragment CH4 16.03130013 +fragment CH4N. 30.03382553 +fragment -(CH4S)-(HCOOH) 94.00885043 +fragment -(CH4S)-(NH3) 65.02992022 +fragment CH4S 48.00337113 +fragment CH5N 31.04219916 +fragment Cl. 34.96830408 +fragment CO 27.99491462 +fragment -(CO2)-(CO) 71.98474386 +fragment CO2 43.98982924 +fragment -(H2)-(NH3) 19.04219916 +fragment H2 2.015650064 +fragment -(H2O)-(CO2) 62.00039392 +fragment -(H2O)-(HCOOH) 64.01604399 +fragment -(H2O)-(NH3) 35.03711378 +fragment H2O 18.01056468 +fragment -(H2O)-2(CO2) 105.9902232 +fragment -(H2S)-(H2O) 51.99828575 +fragment H2S 33.98772106 +fragment H2SO4 97.96737954 +fragment H3PO4 97.97689521 +fragment HCl 35.97667771 +fragment HCN 27.01089903 +fragment -(HCOOH)-(HCN) 73.01637834 +fragment HCOOH 46.0054793 +fragment HS. 32.97934743 +fragment -(NC3H9)-(CH3COOH) 119.0946287 +fragment -(NC3H9)-(H2O) 77.08406397 +fragment -(NC3H9)-(HCOOH) 105.0789786 +fragment NC3H9 59.07349929 +fragment NaCl 57.95862196 +fragment NH2CO. 44.01309008 +fragment -(NH3)-(CO2)-(H2O) 79.02694302 +fragment -(NH3)-(CO2) 61.01637834 +fragment -(NH3)-(CONH) 60.03236275 +fragment -(NH3)-(HCOOH) 63.0320284 +fragment NH3 17.0265491 +fragment NH3CO 45.02146372 +fragment NHCO 43.00581365 +fragment OH. 17.00219105 +fragment PO3 78.95850549 +fragment SO2 63.96190024 +fragment SO3 79.95681486 +fragment -2(H2O)-(CO2) 80.01095861 +fragment -2(H2O)-(HCOOH)-(NH3) 99.05315777 +fragment -2(H2O)-(HCOOH) 82.02660867 +fragment 2(H2O) 36.02112937 +fragment 2(HCOOH) 92.01095861 +fragment -2(NH3)-(CO)-(CO2) 106.0378421 +fragment -2(NH3)-(CO) 62.04801281 +fragment 2(NH3) 34.05309819 +fragment 3(H2O) 54.03169405 +fragment 3(NH3) 51.07964729 +fragment 4(H2O) 72.04225874 +fragment C10H11O3N5 249.0861892 +fragment C10H13O4N5 267.0967539 +fragment C10H14O7N5P 347.0630844 +fragment C10H15O5N5 285.1073186 +fragment C2H3NO2 73.01637834 +fragment C2H4O2 60.02112937 +fragment C2H5NO3 91.02694302 +fragment C2H6O2 62.03677943 +fragment C2H6O3 78.03169405 +fragment -(C2H6O3)-(H2O) 96.04225874 +fragment C2H6O4 94.02660867 +fragment C2H7NO2 77.04767846 +fragment C3H10O5 126.0528234 +fragment -(C3H6O3)-(CHNO) 133.0375077 +fragment C3H6O4 106.0266087 +fragment C3H8O3 92.04734412 +fragment C3H8O4 108.0422587 +fragment C4H10O5 138.0528234 +fragment C4H5NO3 115.026943 +fragment C4H8O4 120.0422587 +fragment C5H10O4 134.0579088 +fragment C5H13O4N 151.0844579 +fragment C6H11O4N 161.0688078 +fragment C6H11O5N 177.0637225 +fragment C6H13O5N 179.0793725 +fragment C5H10O5 150.0528234 +fragment C5H10O6 166.047738 +fragment C5H12O2 104.0837296 +fragment -(C5H12O2)-(H2O) 122.0942943 +fragment C5H5N5 135.0544952 +fragment C5H5ON5 151.0494098 +fragment C5H6O2 98.03677943 +fragment C5H7O2N5 169.0599745 +fragment -(C5H7O3N)-(CO2) 173.0324223 +fragment -(C5H7O3N)-(H2O) 147.0531578 +fragment C5H8N3 110.0718223 +fragment C5H8O3 116.0473441 +fragment C5H8O5N5P 249.026305 +fragment C5H9O3 117.0551691 +fragment C5H9O6P 196.0136746 +fragment C5H9O7P 212.0085893 +fragment C6H10O3 130.0629942 +fragment -(C6H10O3)-(H2O) 148.0735589 +fragment C6H11O4N3PS 252.0207885 +fragment C6H11O4NPS 224.0146405 +fragment C6H12O5 164.0684735 +fragment C6H14O6 182.0790382 +fragment C6H14O7 198.0739528 +fragment C6H16O7 200.0896029 +fragment C6H16O8 216.0845175 +fragment C6H8N3 122.0718223 +fragment C6H8NS 126.0377453 +fragment C7H5ON5 175.0494098 +fragment C7H6ON6 190.0603088 +fragment C7H7O2N5 193.0599745 +fragment C7H11O6N 205.0586371 +fragment C8H14O7 222.0739528 +fragment C8H5O3N5 219.039239 +fragment C8H7O4N5 237.0498037 +fragment C9H10O4N2 210.0640568 +fragment C9H11O3N3 209.0800412 +fragment C9H11O4N3 225.0749558 +fragment C9H12O5N2 228.0746215 +fragment C9H12O6N3P 289.0463717 +fragment C9H13O4N3 227.0906059 +fragment C9H14O7N3P 307.0569364 +fragment C9H16O8 252.0845175 +fragment CH2N2 42.02179806 +fragment -(CH2O)-(H2O) 48.02112937 +fragment CH5NO 47.03711378 +fragment -(H3PO4)-(CHNO) 140.9827089 +fragment -(H3PO4)-(H2O) 115.9874599 +fragment -(H3PO4)-(NH3) 115.0034443 +fragment HPO3 79.96633052