#METABOLOMICS WORKBENCH kazmi001_20170207_041819 DATATRACK_ID:842 STUDY_ID:ST000561 ANALYSIS_ID:AN000862 PROJECT_ID:PR000412 VERSION 1 CREATED_ON February 21, 2017, 2:47 pm #PROJECT PR:PROJECT_TITLE Metabolomic analysis of tomato seed germination PR:PROJECT_SUMMARY Genomic approaches have accelerated the study of the quantitative genetics that PR:PROJECT_SUMMARY underlie phenotypic variation. We have utilized gas PR:PROJECT_SUMMARY chromatography-time-of-flight/mass spectrometry (GC-TOF-MS) metabolite profiling PR:PROJECT_SUMMARY to characterize tomato seeds during dry and imbibed stages using a recombinant PR:PROJECT_SUMMARY inbred line (RIL) population of Solanum lycopersicum x Solanum pimpinellifolium. PR:PROJECT_SUMMARY In this article we describe, for the first time in tomato, the use of a PR:PROJECT_SUMMARY generalized genetical genomics (GGG) model to study metabolite changes in tomato PR:PROJECT_SUMMARY seeds incorporating genetics as well as environmental effects in a single QTL PR:PROJECT_SUMMARY analysis. The GGG design was used to map genetic quantitative trait loci (G PR:PROJECT_SUMMARY QTLs) and environmental changes by genetic-by-environment interactions (G x E PR:PROJECT_SUMMARY QTLs). A significant canonical correlation was found between metabolites and PR:PROJECT_SUMMARY seed quality traits, revealing a close link between seed quality phenotypes and PR:PROJECT_SUMMARY a specific combination of metabolites. Densely connected metabolites were PR:PROJECT_SUMMARY extracted using graph clustering from correlation networks, and the clusters PR:PROJECT_SUMMARY were evaluated by biochemical-pathway enrichment analysis. The evidence from PR:PROJECT_SUMMARY this study suggests that the number of significant correlations varied among PR:PROJECT_SUMMARY individual metabolites and that the obtained clusters were significantly PR:PROJECT_SUMMARY enriched for metabolites involved in specific biochemical pathways. Thus, the PR:PROJECT_SUMMARY methods described here have the potential to reveal regulatory networks that PR:PROJECT_SUMMARY contribute to our understanding of the complex nature of seed quality. PR:INSTITUTE Wageningen University PR:LABORATORY Lab. Of Plant Physiology PR:LAST_NAME Henk W.M. Hilhorst PR:FIRST_NAME Henk PR:ADDRESS Wageningen, Droevendaalsesteeg 1, NL-6708 PB Wageningen, The Netherlands PR:EMAIL henk.hilhorst@wur.nl PR:PHONE 31 317 48 28 09 PR:FUNDING_SOURCE Technology Foundation (STW) and Higher Education Commission, Pakistan #STUDY ST:STUDY_TITLE Exploring the link between genotype, phenotype and metabolome for tomato seed ST:STUDY_TITLE quality attributes ST:STUDY_TYPE Tomato Seed Metabolites Profiling (dry seed and 6 hour imbibed seeds ST:STUDY_TYPE comparision) ST:STUDY_SUMMARY In this study the F8 population of 100 Recombinant Inbred Lines (RILs) obtained ST:STUDY_SUMMARY from a cross between Solanum lycopersicum X Solanum pimpinellifolium were ST:STUDY_SUMMARY intelligently allocated to two sub-populations optimized for the distribution of ST:STUDY_SUMMARY parental alleles using the R-procedure DesignGG (Li et al., 2009; Joosen et al., ST:STUDY_SUMMARY 2013); hence 50 RIL lines were used for dry seeds and 50 lines for 6h imbibed ST:STUDY_SUMMARY seeds ST:INSTITUTE Wageningen UR ST:DEPARTMENT Plant Physiology ST:LABORATORY Wageningen Seed Lab, Lab ST:LAST_NAME Ligterink ST:FIRST_NAME Wilco ST:ADDRESS Droevendaalsesteeg 1, NL-6708 PB Wageningen, The Netherlands ST:EMAIL wilco.ligterink@wur.nl ST:PHONE 31 317 48 28 09 ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 100 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Solanum lycopersicum SU:TAXONOMY_ID 4081 SU:GENOTYPE_STRAIN S. lycopersicum X S. pimpinellifolium SU:AGE_OR_AGE_RANGE Dry Seeds - 6 hours Imbibed Seeds #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS F8_Tomato 205 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 207 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 208 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 210 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 212 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 216 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 217 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 218 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 219 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 222 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 226 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 227 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 230 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 234 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 237 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 238 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 240 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 243 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 245 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 246 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 248 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 249 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 252 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 253 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 257 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 258 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 259 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 260 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 261 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 262 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 265 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 266 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 267 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 269 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 273 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 274 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 275 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 276 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 277 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 279 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 280 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 287 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 289 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 295 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 298 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 299 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 300 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 302 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 304 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 306 Treatment:DrySeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 206 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 209 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 211 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 213 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 214 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 215 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 221 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 223 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 224 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 225 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 228 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 229 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 231 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 232 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 233 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 235 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 236 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 239 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 241 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 242 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 244 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 247 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 250 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 254 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 255 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 256 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 263 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 264 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 268 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 270 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 271 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 272 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 278 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 281 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 282 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 283 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 284 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 285 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 286 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 288 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 290 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 291 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 292 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 293 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 294 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 297 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 301 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 303 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 305 Treatment:6hImbibedSeeds SUBJECT_SAMPLE_FACTORS F8_Tomato 307 Treatment:6hImbibedSeeds #COLLECTION CO:COLLECTION_SUMMARY None CO:COLLECTION_PROTOCOL_ID SL_COL_PROT CO:COLLECTION_PROTOCOL_FILENAME SL_COL_PROT.pdf CO:VOLUMEORAMOUNT_COLLECTED 30 mg #TREATMENT TR:TREATMENT_SUMMARY In this study the F8 population of 100 Recombinant Inbred Lines (RILs) obtained TR:TREATMENT_SUMMARY from a cross between Solanum lycopersicum X Solanum pimpinellifolium were TR:TREATMENT_SUMMARY intelligently allocated to two sub-populations optimized for the distribution of TR:TREATMENT_SUMMARY parental alleles using the R-procedure DesignGG (Li et al., 2009; Joosen et al., TR:TREATMENT_SUMMARY 2013); hence 50 RIL lines were used for dry seeds and 50 lines for 6h imbibed TR:TREATMENT_SUMMARY seeds TR:TREATMENT Metabolites were extracted from dry and 6 hour imbibed seeds TR:TREATMENT_ROUTE Seed TR:PLANT_GROWTH_LOCATION The S. lycopersicum × S. pimpinellifolium RIL population was grown twice under TR:PLANT_GROWTH_LOCATION controlled conditions in the greenhouse facilities at Wageningen University, in TR:PLANT_GROWTH_LOCATION the Netherlands. TR:PLANT_PLOT_DESIGN RCBD TR:PLANT_LIGHT_PERIOD 16h light and 8h dark (long-day conditions) TR:PLANT_HUMIDITY 30% RH TR:PLANT_TEMP The day and night temperatures were maintained at 25 °C and 15 °C, TR:PLANT_TEMP respectively TR:PLANT_WATERING_REGIME Watered Daily TR:PLANT_NUTRITIONAL_REGIME All the RILs were uniformly supplied with the basic dose of fertilizer TR:PLANT_GROWTH_STAGE Seeds were extracted from healthy fruits and treated with 1% hydrochloric acid TR:PLANT_GROWTH_STAGE (HCL) to remove the large pieces of the pulp that were sticking onto the seeds. TR:PLANT_STORAGE The cleaned seeds were dried for 3d at 20 °C and were stored in a cool, dry TR:PLANT_STORAGE storage room (13 °C and 30% RH) in paper bags #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The extraction method is modified from the method previously described by SP:SAMPLEPREP_SUMMARY (Roessner et al., 2000). Approximately a bulk of approximately 70-100 seeds SP:SAMPLEPREP_SUMMARY (30mg) seeds were homogenized in 2 ml tubes with 2 iron balls (2.5mm), SP:SAMPLEPREP_SUMMARY pre-cooled in liquid nitrogen. For the homogenization the micro-dismembrator SP:SAMPLEPREP_SUMMARY (Sartorius) is used at 1500 rpm. 700μl methanol/ chloroform (4:3) was added SP:SAMPLEPREP_SUMMARY together with the standard (0.2mg/ml ribitol) and mixed thoroughly. After 10 SP:SAMPLEPREP_SUMMARY minutes sonication, 200μl MQ was added to the mixture followed by vortexing and SP:SAMPLEPREP_SUMMARY centrifuging (5 mins 13,500rpm). Methanol phase was collected in a glass vial. SP:SAMPLEPREP_SUMMARY 500μl methanol/chloroform was added to the remaining organic phase and kept on SP:SAMPLEPREP_SUMMARY ice for 10 minutes. 200μl MQ was added followed by vortexing and centrifuging SP:SAMPLEPREP_SUMMARY (5 mins 13,500rpm). Again, the methanol phase was collected and mixed with the SP:SAMPLEPREP_SUMMARY other collected phase. 100μl was dried overnight in a speedvac (35°C Savant SP:SAMPLEPREP_SUMMARY SPD121). The GC-TOF-MS method was previously described by (Carreno-Quintero et SP:SAMPLEPREP_SUMMARY al., 2012) with some minor modifications. Detector voltage was set at 1600V. Raw SP:SAMPLEPREP_SUMMARY data was processed using the chromaTOF software 2.0 (leco instruments) and SP:SAMPLEPREP_SUMMARY further processed using the Metalign software (Lommen, 2009), to extract and SP:SAMPLEPREP_SUMMARY align the mass signals. A signal-to-noise ratio of 2 was used. The output was SP:SAMPLEPREP_SUMMARY further processed by the Metalign Output Transformer (METOT; Plant Research SP:SAMPLEPREP_SUMMARY International, Wageningen) and the mass signals that were present in less than 3 SP:SAMPLEPREP_SUMMARY RILs were discarded. Out of all the mass signals, centrotypes are formed using SP:SAMPLEPREP_SUMMARY the MSclust program (Tikunov et al., 2011). This resulted in 160 unique SP:SAMPLEPREP_SUMMARY centrotypes (representative masses). The mass spectra of these centrotypes were SP:SAMPLEPREP_SUMMARY used for identification by matching to an in-house constructed library, the SP:SAMPLEPREP_SUMMARY NIST05 (National Institute of Standards and Technology, Gaithersburg, MD, USA; SP:SAMPLEPREP_SUMMARY http://www.nist.gov/srd/mslist.htm) and Golm libraries SP:SAMPLEPREP_SUMMARY (http://csbdb.mpimp-golm.mpg.de/csbdb/gmd/gmd.html)). This identification is SP:SAMPLEPREP_SUMMARY based on spectra similarity and comparison with retention indices calculated by SP:SAMPLEPREP_SUMMARY using a 3rd order polynomial function (Strehmel et al., 2008). SP:SAMPLEPREP_PROTOCOL_FILENAME SL_COL_PROT.pdf SP:PROCESSING_METHOD For the homogenization the micro-dismembrator (Sartorius) is used at 1500 rpm SP:CELL_TYPE Seeds #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargetted GC-TOF-MS CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Zebron Z-guard guard column GC Cap 5m x 0.1mm CH:FLOW_RATE 1ml/min CH:COLUMN_TEMPERATURE 300°C CH:METHODS_FILENAME SL_COL_PROT.pdf CH:SOLVENT_A 20mg 0-methylhydroxylamine hydrochloride/ml pyridine CH:SOLVENT_B MSTFA (derivatization agent) CH:INJECTION_TEMPERATURE 70°C CH:INTERNAL_STANDARD Ribitol CH:RETENTION_INDEX 1000-3100 CH:RETENTION_TIME 300-1800 sec CH:SAMPLE_INJECTION 2µL CH:ANALYTICAL_TIME 1800sec CH:OVEN_TEMPERATURE 70->300 CH:RUNNING_VOLTAGE 1600 CH:TIME_PROGRAM 1800 sec CH:TRANSFERLINE_TEMPERATURE 270°C CH:WASHING_BUFFER CHCl3 CH:TARGET_SAMPLE_TEMPERATURE 40°C CH:SAMPLE_SYRINGE_SIZE 25°C CH:RANDOMIZATION_ORDER Yes CH:CHROMATOGRAPHY_COMMENTS Detector voltage: 1600 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Dry Seed condition #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples 205 207 208 210 212 216 217 218 219 222 226 227 230 234 237 238 240 243 245 246 248 249 252 253 257 258 259 260 261 262 265 266 267 269 273 274 275 276 277 279 280 287 289 295 298 299 300 302 304 306 Factors Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Treatment:DrySeeds Citrate 13266.75584 8001.151737 8566.461996 11231.94741 13115.46463 19858.83011 10789.85712 10998.82399 14821.61965 15514.309 16945.94835 58009.69645 13722.47656 19963.65512 15018.32562 34543.75615 12790.21491 30360.56195 10717.61558 13473.71102 10414.67172 14803.47793 22659.11989 22146.65724 21701.38185 18686.44943 16326.07589 9528.274822 14155.70607 12020.94053 10515.71559 14703.04655 9534.22818 17942.90957 9521.268607 10937.98152 15102.64177 12305.96881 18597.38522 9889.221685 9514.803553 9315.589334 13748.9761 25987.94844 8525.727556 15773.04902 13715.39292 10393.92935 17707.92115 11744.76038 Monomethyl Phosphate 101.1993725 33.15001739 62.88101817 105.0562338 25.8761607 78.04916723 46.04023155 17.78406828 64.53734698 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 Parabanic acid 37.74897229 55.73773415 15.81500676 26.4530085 42.35278317 59.31736709 73.99322928 10.74270129 30.20897093 17.34441095 51.14826208 39.97432419 226.9265147 42.47586195 54.13960208 26.13747508 31.96267676 38.78677095 46.61306791 45.68427682 260.2288624 44.42658892 22.81578831 198.3945365 301.294642 80.07607937 36.20243932 20.13763713 42.65944724 51.50493864 34.11508202 50.19448251 37.48630299 26.3422241 34.60372952 19.0579748 12.07485035 20.33568435 13.6154572 69.90096721 83.05000496 145.4794614 90.30145973 36.22668122 31.04520499 76.75883972 18.18292546 181.5053147 90.56582417 83.89114557 Suberylglycine 349.3787861 675.8200266 473.7610958 504.8745623 314.5370771 202.9278348 402.8520261 107.5875914 188.1195008 298.7441487 320.9994379 344.1267908 567.3162869 316.3719373 994.3640248 294.9572306 1316.917154 820.3257392 677.1607502 853.8233806 1037.237303 656.9750118 1580.373603 1311.06879 2360.443867 1020.970012 773.8927245 364.9010649 1313.766367 872.4624454 950.0533448 542.2972522 436.4930534 567.9640513 537.9307043 1018.529952 663.6628272 703.5526525 755.2953331 343.1502027 637.1298888 851.6269597 790.7166281 1173.349483 942.9930856 1356.667865 938.3858318 976.2785868 1318.576999 1215.685723 Pentanoic acid 458.6098549 530.9019178 551.2856388 863.8796777 870.4630738 1008.395241 818.858404 1480.53372 1612.06054 1486.663795 901.2676525 2899.007511 274.6139707 1140.989533 1393.192427 1890.569237 569.2923113 3237.053021 644.9553578 1162.586079 351.2629875 757.9445321 2155.331469 1409.572371 13.0591262 1608.484725 1094.526245 788.3496888 1227.001389 1053.510108 1049.29722 1486.150365 620.747763 751.7171268 775.9624195 385.4795251 509.3226349 1105.835907 437.0642327 393.9872697 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 Gly 289.1410644 157.459099 141.2669449 160.2296515 932.6390077 304.3917522 258.1541555 81.09213977 134.5672341 130.1614926 144.6261204 159.8972967 202.2605892 287.0782394 276.1119706 328.7173956 272.6430045 171.8939827 229.6752982 326.0912173 250.1139597 292.1384786 246.4105137 215.0430291 343.0402852 230.6539243 304.6018445 168.8348211 256.6797249 199.7767317 335.9818684 204.7147522 205.8569859 167.6907437 93.32520991 58.98501354 60.82819347 79.74778177 59.4165662 93.20128962 100.4037373 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 Pyroglutamate 714.8209647 628.4429525 527.1668921 853.2984743 769.8843573 551.0271206 522.8854869 313.1280645 383.1046768 884.4708656 566.1583492 1183.587599 721.8894201 840.7291296 976.3174908 1149.622459 684.1796151 953.0755476 711.0611632 1077.518805 762.295855 741.7894089 836.5789046 868.4963625 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 Glycerol-3-phosphate 2103.501243 2225.329036 1209.38287 1924.267418 2423.032716 1823.228546 2903.823176 1674.030806 2077.553319 2574.217954 1557.376394 1941.361744 1496.399481 3261.853261 2286.495861 2421.847623 2078.259883 3574.033304 2182.339088 2933.245636 1766.42984 3029.085608 3280.910359 2944.008437 2030.108778 2177.721202 2863.840308 2395.003631 1970.288029 2358.301887 1791.558701 2274.499002 1743.430769 1874.795364 1851.823828 1606.718538 2351.418225 2294.077856 1739.193387 1545.588053 1850.651603 1816.041367 2036.413688 2904.330403 1173.056647 2524.116264 1910.77115 2198.689381 1932.582587 1780.847125 Urea 24.89825832 32.2024759 12.91214332 13.67242639 210.3009527 40.58556696 37.88453339 26.49545161 17.9194123 20.38673981 104.0602573 39.97432419 226.9265147 42.47586195 54.13960208 26.13747508 31.96267676 38.78677095 46.61306791 45.68427682 260.2288624 44.42658892 22.81578831 198.3945365 301.294642 80.07607937 36.20243932 20.13763713 42.65944724 51.50493864 34.11508202 50.19448251 37.48630299 26.3422241 34.60372952 19.0579748 12.07485035 20.33568435 13.6154572 69.90096721 83.05000496 145.4794614 90.30145973 36.22668122 31.04520499 76.75883972 18.18292546 181.5053147 90.56582417 83.89114557 Nicotinate 67.46624836 61.31150756 44.79195815 95.98663085 91.43519683 22.55620933 90.43616911 67.44296773 98.86572304 107.4224367 35.18647684 99.06680342 101.9524921 71.76955984 42.10256388 23.9341801 38.5987046 78.28834856 45.76555758 103.9711128 109.4248573 109.0470819 66.92631237 70.75609343 103.4565939 141.8739232 49.55245317 81.69426827 75.91935526 121.7389459 130.2575859 181.0938193 65.44218996 110.5088426 93.32520991 58.98501354 60.82819347 79.74778177 59.4165662 93.20128962 100.4037373 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 Serotonin 367.8516875 51.55740409 43.93057434 968.1801112 707.7084235 21.51035049 152.9193405 387.7970644 247.1643076 209.3561357 42.3295962 842.9368361 69.06459145 178.6915572 111.888511 1371.728807 37.7241893 553.1242018 58.47821247 85.06727409 38.62053789 177.7063557 76.05262769 632.6427178 69.87857661 103.5766679 211.3266385 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 Pro 1523.612775 1042.295629 693.4139675 1401.25365 3412.361546 1119.225058 1438.757236 646.3284407 1157.552841 1172.237539 1700.238781 1824.9148 1037.613267 1003.309153 1023.238479 1188.713176 948.2489402 1485.776702 1352.62648 2271.611282 1534.706613 1623.589886 1706.620965 854.6226187 1340.398151 890.4111869 1288.363782 1202.267315 954.4147518 519.7316535 1514.502884 1939.869118 942.8758243 445.2478366 306.1905763 1399.855603 842.5158737 1721.666 437.0642327 393.9872697 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 Val 2047.27937 2406.476672 1465.213862 1276.54661 2653.449412 977.1755737 2112.917769 221.5983225 696.1794664 803.7080117 865.992989 867.2690334 804.1091718 1099.978356 1465.378563 867.103184 2452.072305 1167.517546 1736.548657 1937.643465 1351.718826 1405.495722 1344.610458 700.6240624 1473.802707 1631.114921 1154.280674 857.7898168 1466.328119 859.9763997 1731.59886 2097.342004 1556.634616 828.8163193 400.5643841 1323.424318 1068.578861 1681.792109 690.8434647 357.2716102 777.1993001 1235.758122 1017.627988 770.6156668 1451.273047 1815.435814 626.950534 576.1418702 1352.347307 843.3267791 Ileu 1236.07805 1984.263336 1234.363001 1182.82738 1605.602056 711.8084051 1930.401137 122.0396559 591.8212032 630.4207233 850.1193904 648.2792574 583.7602372 931.5395931 985.3407578 732.0625242 1790.184256 1193.046355 1611.964639 1685.592283 1216.546943 1032.581627 1235.094674 628.4805946 989.1902403 1028.803541 750.573923 759.7566949 1080.947011 889.6307583 1328.420618 1878.848375 1420.031986 776.7743643 327.1625336 1261.94698 699.0702831 1284.825373 587.1162389 381.278003 706.5448183 943.1645983 793.0320502 623.4629264 1274.712639 1426.286347 542.6318071 402.8867971 1237.221259 690.2622328 leu 1113.193098 1747.377966 1032.799189 893.3558871 1583.657609 604.1005543 1792.280442 137.2946129 635.7615245 548.8737641 765.460198 650.0172715 448.9198444 776.2829942 931.2011557 740.9467781 473.2671022 1084.123435 2248.444894 615.9500772 605.9746302 339.2575881 857.8736403 475.8694127 686.0805703 616.2376543 801.5838013 827.8352518 623.2617546 600.8909508 1387.346669 668.2755613 938.4282968 314.8217027 1692.436953 441.9722141 957.8170763 653.0457241 416.9230239 459.6518147 411.5313678 601.533054 1286.216946 2726.198138 209.9998786 992.5096485 295.1155442 290.1334955 893.3781299 320.8468374 C18:2 253.801601 58.52462086 12.30056082 165.5202532 84.12038108 68.68326716 54.26170147 83.50081719 76.89556236 68.21716782 26.13852566 50.40240876 134.8403928 281.2194998 83.01405652 856.4420793 66.87469922 40.8460949 104.24377 48.83491661 86.43644194 230.2105062 220.5526203 63.81922153 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 Tryp 467.4447208 312.1313112 274.7814356 366.5631178 649.1898975 365.2701026 345.3017366 150.9437849 227.940417 297.175938 220.4666469 236.3699169 399.5879934 295.8663487 350.1027601 266.527618 413.2513465 280.8169024 415.2800595 581.2930396 329.1941087 460.4210124 374.1789282 337.1319746 576.2713785 402.9915734 20.36022855 401.6634857 334.7682046 329.3194561 472.4421965 646.6230394 15.0580573 365.5786711 14.66988412 421.2028431 325.930171 526.3353597 24.38093335 141.2140752 244.1918056 317.1125339 486.2386293 26.52621768 290.2546093 476.618842 179.5172896 218.6314018 308.5378078 365.0000719 Meth 257.8174491 160.2459857 100.7819058 67.26622162 257.8472551 32.78065023 166.0736924 23.28388172 79.64183245 72.92180009 42.73525483 81.68666247 77.28656662 73.23424474 24.66961201 78.18143462 192.0504183 44.24993614 235.6078705 278.8316206 138.8500291 127.8947257 202.2999897 54.10760086 122.5143876 140.1331389 128.2534082 89.86369509 96.16451666 87.40232011 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 Thr 3055.257247 2023.27975 1783.064488 1714.154951 4233.449613 1077.078508 1687.045627 377.3594623 1430.806714 975.4270893 1024.728975 1663.279489 1412.535335 2211.674191 1546.587966 1604.496261 2458.931248 1560.661209 2129.793448 2362.979836 1338.845313 1985.733899 1642.736758 1528.886568 2352.276241 1800.841394 1974.811001 1244.47602 1626.120285 1200.221146 1837.045477 2306.977784 1643.679082 1094.808533 505.4241705 1340.039815 1044.973891 1781.919879 1002.025142 592.3930454 898.6754268 1176.912497 1499.235774 1701.937616 1508.788937 2388.449478 851.3471459 924.0270568 1403.002768 1682.238235 Ala 3550.812905 3857.051203 2108.667568 1457.182868 5619.607197 3061.088339 3775.298987 570.0536558 1631.28443 1269.466606 1435.678805 1885.745293 1193.830795 2504.61117 2667.277729 1968.750672 4228.538674 1298.565434 2770.511254 3081.325706 1883.21099 2355.955473 2666.405127 1519.174947 3347.819079 3103.818468 3550.287527 1367.017422 2710.682503 1328.203115 2982.485201 2192.809942 2113.210911 1323.536138 762.3306473 1642.441856 1681.400213 1978.631074 943.6156361 723.0160649 1466.390386 1628.062288 2618.742332 1746.470682 1871.272804 2898.985016 1289.260534 1104.157331 2290.240842 1889.758437 Ser 5321.801924 4042.379169 2190.49903 2630.940646 7183.149063 3000.209988 3125.802863 332.3974838 2490.866967 1191.840173 1192.283626 2089.092942 2014.383917 2728.707959 3187.017909 2254.823649 5595.183168 1931.679905 3684.974896 4317.95182 2926.88505 2802.913883 3912.147168 2078.286823 5730.950796 3906.320046 4123.055589 2672.764143 3482.167761 1607.578388 3142.722708 3472.277143 3573.270644 1195.037484 815.8091384 1967.274818 2447.653874 2442.940382 1859.03358 768.9106393 1716.779953 2496.035254 3182.5476 2426.083996 2380.890344 3964.683326 1595.255914 1259.536881 3137.568553 1741.109214 Asp 16925.99664 22700.58568 14629.74264 12412.50739 11286.7607 10162.00157 14494.45147 4249.709859 10634.9309 11451.85904 10855.77769 16498.9678 9318.78666 10929.47868 17450.9984 10701.97229 17668.63848 17706.78214 20671.62435 19310.27122 17461.08081 12600.99613 16196.16759 15989.48974 18530.528 24689.54421 12832.62795 8925.098808 13423.26505 12075.56698 11308.6328 18637.9003 16588.64211 7827.495517 7709.291498 15572.04357 10554.14551 9225.932264 10240.79766 7165.202175 10992.34991 7824.833505 20925.62673 12349.21287 10256.55458 16442.4575 9914.25031 11282.20536 20059.56255 14183.4907 Asx 3438.369157 5451.1504 3488.604433 2876.575725 1708.009477 1192.591275 2517.414089 537.1350644 1296.23948 2756.130401 2291.089395 2313.29676 2792.182768 1940.707486 4295.075098 1234.911297 5408.276958 3533.187209 3866.342105 3662.618745 3754.468005 2598.282321 5069.668162 3766.721445 7536.90362 4116.95495 2406.208829 1504.536107 4084.461313 3332.213454 3033.140929 2416.224599 1939.757339 2185.762107 1209.033337 3331.407103 2061.803394 2604.208118 1963.767866 802.095947 1834.537423 2193.634126 2640.738842 2046.584824 1990.317321 3841.512165 1358.619487 1179.784546 3215.854265 1895.645535 Hypotaurine 24.89825832 32.2024759 12.91214332 13.67242639 210.3009527 40.58556696 37.88453339 26.49545161 17.9194123 20.38673981 104.0602573 39.97432419 226.9265147 42.47586195 54.13960208 26.13747508 31.96267676 38.78677095 46.61306791 45.68427682 260.2288624 44.42658892 22.81578831 198.3945365 301.294642 80.07607937 36.20243932 20.13763713 42.65944724 51.50493864 34.11508202 50.19448251 37.48630299 26.3422241 34.60372952 19.0579748 12.07485035 20.33568435 13.6154572 69.90096721 83.05000496 145.4794614 90.30145973 36.22668122 31.04520499 76.75883972 18.18292546 181.5053147 90.56582417 83.89114557 Fructose 552.5807008 110.0820249 236.449856 492.4038583 688.5070321 309.0747022 226.0904228 178.6435752 2762.747705 266.5958283 368.6202336 6487.13761 166.0838985 648.1230659 741.7125485 9586.998421 306.9377221 2422.684004 130.092835 430.8499901 113.5627721 986.808778 404.5999793 2672.776745 169.2513576 155.3650018 912.3481084 281.16444 428.7635968 369.1187269 346.8366672 157.9649891 238.5780809 97.33773052 122.1616512 76.43128515 91.2422902 87.72255995 146.5272946 367.8626658 167.9593384 300.766527 234.436482 366.9137409 387.897865 190.11201 1772.053245 213.8187609 865.7478785 691.7340073 C16:0 252.1952617 243.8525869 147.2966316 234.2980753 197.5000252 224.7816016 228.5568638 208.752043 204.5971213 185.048869 276.9061085 264.1781424 320.6570317 518.4984527 415.0702826 1092.763234 234.9188152 401.6532665 290.6960417 250.4758626 269.4242286 351.3739305 418.2894523 145.67431 1234.219015 812.0758919 1037.686666 220.5745243 327.5377898 277.8145175 494.1517942 423.2083819 1661.469192 157.4108513 562.0484552 198.5551864 921.5017369 462.5371343 507.5584638 171.5751013 322.2836013 392.3041657 253.5387139 1324.374664 228.7259825 380.22402 214.8767557 303.8838981 512.6946656 250.2016622 Salicylate 869.0295324 703.6888936 810.5621658 748.9980407 588.8426676 629.0762878 983.2878024 617.4243117 589.0749331 886.8231817 931.2511165 517.9282003 1027.746897 1271.346489 1427.480841 755.1615844 1003.120488 1415.997956 711.9086735 893.2063779 881.8356151 1024.504066 637.32102 706.17356 583.5314904 738.9629498 884.6570316 654.9157173 1015.150236 1000.444414 415.5837265 708.6279884 238.8957614 681.6853603 773.8652238 823.297865 879.7390966 839.1238815 475.3325296 610.7508751 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 Hydroxylamine 222.4779857 431.9674397 272.1972841 130.753442 451.6898723 429.2704197 465.3351974 276.1950107 444.8957537 236.0157186 553.812217 458.8357211 404.5211785 455.5170023 637.0426511 488.6339664 538.4270655 716.5085814 378.8371155 603.3475181 324.5964256 485.9999575 509.5526055 435.6355556 121.6068736 133.1700016 170.5187359 152.4959674 90.38018483 285.6182961 132.3251666 148.6150365 87.04446626 86.73659155 159.3868754 99.69298063 113.4854356 96.58342459 136.9602204 95.31950075 95.44552808 253.363107 186.3914746 323.3487848 192.6113536 262.4081265 202.6369405 226.8816434 290.1176401 242.8427898 Sucrose 620567.4031 617448.6845 547371.5107 593548.07 559784.562 726383.3066 729556.7977 423493.6638 669127.3329 618968.8643 649851.0158 853653.431 616281.4378 955866.5445 766840.5424 738388.113 684285.9287 759992.6532 650541.2983 1061403.283 727712.0828 755456.6431 809802.2954 744269.4731 716569.4101 649299.5008 719344.2181 559731.0022 527001.0734 713691.4487 566515.0521 681772.956 475666.8754 478756.4307 459938.0924 511770.5929 655287.6021 540613.757 607758.9639 488883.8343 529529.3107 647587.9285 783746.0501 876736.0273 571939.351 826205.3744 644412.6703 678237.2347 940903.6974 814753.7493 Allantoin 10255.27134 9210.660568 8856.317648 10559.28519 10488.53143 11954.79094 8302.862472 7325.590923 7774.004041 11079.80103 9817.820719 9784.150348 12637.17584 9302.946109 12172.3872 8344.091295 9566.51146 13106.4907 9190.825726 14350.37654 11660.18406 9371.317741 12477.1941 11029.62633 13564.61149 10829.85454 10004.49455 9635.158157 13003.53947 9445.693595 9803.434025 10414.37092 7894.996626 9542.310057 7443.471939 12535.14615 7327.073662 6882.67661 7067.550197 7566.956218 11026.4376 7792.958791 12487.07109 11503.08461 8297.001574 10649.84274 8103.43765 7295.276116 11676.85126 13036.24249 Guanosine 489.1303006 448.6887599 642.5923227 1148.816369 1697.037253 1799.813796 1433.824354 585.3086128 1620.29935 1209.874597 548.5210175 676.087483 934.0163795 1379.733171 759.7590825 1051.895666 1179.738284 2154.631506 1064.472969 1754.906358 984.8237161 1808.027543 1282.247303 774.1549046 1514.640836 1014.877267 1024.569841 935.3993717 749.7940133 1707.466754 768.1062407 1101.325999 1193.208085 2027.066269 592.4577933 531.6958967 699.0702831 1284.825373 587.1162389 381.278003 706.5448183 943.1645983 793.0320502 623.4629264 1274.712639 1426.286347 542.6318071 402.8867971 1237.221259 690.2622328 Gluconate 3213.481663 5453.937286 4560.165893 4342.828196 6802.778644 6759.057882 8109.657929 3840.234698 4203.166364 4060.881749 4882.013429 3197.945935 2686.941486 5335.847072 5881.365439 2562.218835 6118.177611 12342.32834 5738.492415 5527.797496 4301.592291 3283.528799 4103.79979 3658.506243 5074.818187 5196.241237 4370.817855 2789.859261 4975.971456 4206.236655 2623.759945 4500.771932 3709.873274 3527.93055 6023.146132 5198.98894 3489.904115 4177.011592 1787.532288 4178.524485 3764.520374 1824.21437 6269.005185 4017.657057 3028.278505 2608.015461 5195.121561 1970.432697 4823.01389 3489.577301 Hexonic acid 1010.387386 1035.328412 913.0668392 1575.843506 762.5695416 960.0047569 610.033068 1386.595301 1352.538017 1783.055628 2684.401893 1505.120206 1483.244321 783.6064187 768.7823495 1025.242904 557.2891602 1548.747765 1375.509258 1323.268708 1182.524089 1598.010941 1624.484127 552.1750037 569.9187806 851.2435394 683.5323687 2525.714461 621.0926302 1913.486508 1855.653704 3089.421188 1080.749176 522.3470291 1408.266932 1567.67212 939.6594066 1546.22088 863.0508006 1562.533742 1249.468731 549.2258319 982.8966578 966.173914 1127.578966 1208.505453 810.5477619 627.01836 690.756286 928.6896992 Oxalate 17.89461921 351.1477251 20.48370702 14.16369655 24.43148459 22.10352416 36.70064172 1020.476333 19.6358311 429.6897468 39.78982043 25.02740297 38.00196925 34.02463011 25.68021792 42.59111336 1004.835224 41.90128568 772.929417 35.44469754 21.48957072 20.04581542 19.97142003 32.47843426 21.77126043 311.6003958 88.90293069 544.6284551 79.53456265 675.8072252 412.4823554 649.575656 584.5321822 15.4198385 852.5100636 197.7244116 868.8444948 598.1083633 173.2143964 55.7795597 474.7485358 251.7285063 265.1158241 389.180274 60.19104801 87.4693755 31.19792896 104.50306 202.6218439 148.6492228 Galactonate 447.3654802 178.3607493 291.147728 343.1333103 760.7408376 458.9291033 244.9998036 292.2528602 396.8360272 607.6816674 398.6036976 422.3374251 360.1225125 597.5914371 609.9728501 568.5922518 689.3238227 530.9992337 584.7821247 589.169639 369.6537198 725.6342856 734.6683835 455.058797 364.8206207 510.0498099 744.7442227 486.0808962 660.13687 410.4787534 333.9142877 618.0810788 449.2002748 765.8519787 732.9699071 304.8943657 463.9284606 489.1197282 238.6733253 289.4888541 385.5007693 523.0722209 382.0446373 1407.632135 264.8406113 906.8253623 364.474497 470.26377 511.1596517 994.9195509 Phosphoric acid 66877.52502 84250.37205 38354.83693 53474.37879 54610.58566 60786.25242 103894.7154 129438.31 67621.40829 110741.5548 87856.84065 192750.9772 53967.40063 104002.8803 65862.63058 175401.8254 89089.10251 133435.6824 80868.58776 119421.8503 40114.78489 82494.79058 106216.6209 66063.99328 46075.39238 125491.4019 81301.0014 109742.6337 78243.93361 99379.55948 79139.75376 153116.7926 65168.34934 54981.36164 73698.60369 51221.42267 90493.28633 109872.0633 72932.32442 37629.31461 59906.32372 93118.29752 59047.89297 168884.8767 34779.72512 59659.46936 57872.56621 58855.84838 70675.11316 49788.65901 Threonic acid 1704.325941 1116.148126 836.4036801 1515.379487 1055.162171 1653.081362 963.5562746 943.3986557 1625.79189 1050.701206 1283.997751 2494.050226 889.6177136 1699.034478 1624.188062 1636.479575 1193.456171 1746.170557 1834.859855 1483.951337 1072.179695 805.0636416 1946.947269 1301.357169 1481.062818 1380.441977 1285.448932 772.0108351 1255.200007 1234.557772 1585.834419 1220.414869 1804.425432 914.9104175 588.2634018 845.7287856 1172.985462 858.6177837 976.8486308 742.7860354 899.9149791 769.8969251 1144.976201 1725.172259 632.6747936 812.2156296 1000.944887 792.0231916 1386.117614 682.9033604 Alpha-hydroxybutyrate 914.0070313 1273.607225 963.888484 1070.213144 1859.791903 1896.594764 1433.824354 585.3086128 1620.29935 1209.874597 548.5210175 676.087483 934.0163795 1379.733171 759.7590825 1051.895666 1179.738284 2154.631506 1064.472969 1754.906358 984.8237161 1808.027543 1282.247303 774.1549046 1514.640836 1014.877267 1024.569841 935.3993717 749.7940133 1707.466754 768.1062407 1101.325999 1193.208085 2027.066269 592.4577933 531.6958967 699.0702831 1284.825373 587.1162389 381.278003 706.5448183 943.1645983 793.0320502 623.4629264 1274.712639 1426.286347 542.6318071 402.8867971 1237.221259 690.2622328 Xylofuranose 38.55214192 98.93447811 58.57409912 183.659459 87.77778896 120.1957175 143.0535766 77.88056988 85.13437262 58.8079033 208.1205147 85.16269066 174.3058736 98.13388795 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 Glycolic acid 833.690069 1001.885771 916.5123745 1010.504925 989.3288297 1197.274225 1170.737317 1938.985322 2433.195295 1550.176331 1220.503357 3613.331304 491.6741153 1536.454455 1427.480841 755.1615844 1003.120488 1415.997956 711.9086735 893.2063779 881.8356151 1024.504066 637.32102 706.17356 583.5314904 738.9629498 884.6570316 654.9157173 1015.150236 1000.444414 415.5837265 708.6279884 238.8957614 681.6853603 773.8652238 823.297865 879.7390966 839.1238815 475.3325296 610.7508751 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 Erythronic acid 1104.358232 1357.213827 1647.82723 1996.068442 1755.555779 2335.231083 1688.689921 3360.907892 4755.166651 3307.356481 2412.786984 9724.188862 731.7557903 2702.343631 2842.329109 4644.687957 1140.299359 7728.421539 1635.694928 2216.475086 684.1352426 2249.600911 4686.362918 3461.499081 917.4966357 2788.736503 2400.379129 1785.019762 2339.762225 2200.66556 2109.966134 3234.099403 1352.048352 1565.756101 1502.640739 1006.899104 869.7523783 2128.379687 614.3068709 1777.179136 889.9985606 1051.048244 1478.396975 3523.920889 1075.413391 1601.225098 3179.631992 1806.802906 3192.829055 1982.480229 Glyceric acid 1452.933849 1605.246743 1562.550232 2231.878117 2410.231788 2564.695635 2116.206357 3789.652472 5855.04782 3153.671827 2453.352847 10833.04185 787.6652215 3463.979776 3076.934051 5614.848487 1337.493984 8819.352657 1650.950114 2720.577451 734.7097565 2450.193692 5282.615519 3462.886455 967.4099047 3313.58298 3108.687724 1918.453733 2641.993563 2622.069603 2093.425488 3350.235656 1364.120212 1668.555024 1635.812668 1108.253635 1034.987172 2505.852521 769.3941793 1907.096085 1126.753052 1201.431507 1708.781469 3953.761788 1215.85917 1256.702864 3423.068317 1728.425611 3082.30805 2028.105238 Fumarate 77.90745346 30.92050802 18.08906002 15.31251292 164.5833543 62.43933378 47.68452553 24.08677419 25.88359555 53.31916566 44.09332938 48.66439466 75.64217158 20.38841374 42.89661138 211.4452436 49.72734045 23.45246615 20.15379554 58.28683595 34.02285481 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 Glucose-6-phosphate 19.6214339 19.48033809 21.10390336 15.74331906 26.97338306 37.1982331 24.00669216 19.97596473 18.83941278 17.36009305 23.40473923 40.86071137 22.41310432 36.57318182 26.11333474 49.75182203 41.53090295 25.29054042 19.56901342 22.65310003 21.29646804 19.74963816 36.23147183 19.22900892 22.62432357 11.90696485 32.51515383 19.04838022 16.97701392 20.41468477 24.07697759 13.14898601 15.16606868 8.641534491 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 GABA 300.3854391 34.2787065 12.00769032 14.87414878 486.4352471 504.1976203 73.99322928 10.74270129 30.20897093 17.34441095 51.14826208 39.97432419 226.9265147 42.47586195 54.13960208 26.13747508 31.96267676 38.78677095 46.61306791 45.68427682 260.2288624 44.42658892 22.81578831 198.3945365 301.294642 80.07607937 36.20243932 20.13763713 42.65944724 51.50493864 34.11508202 50.19448251 37.48630299 26.3422241 34.60372952 19.0579748 12.07485035 20.33568435 13.6154572 69.90096721 83.05000496 145.4794614 90.30145973 36.22668122 31.04520499 76.75883972 18.18292546 181.5053147 90.56582417 83.89114557 Ethanolamine 213.6431198 52.95084744 52.54441245 130.753442 451.6898723 429.2704197 465.3351974 276.1950107 444.8957537 236.0157186 553.812217 458.8357211 404.5211785 455.5170023 637.0426511 488.6339664 538.4270655 716.5085814 378.8371155 603.3475181 324.5964256 485.9999575 509.5526055 435.6355556 121.6068736 133.1700016 170.5187359 152.4959674 90.38018483 285.6182961 132.3251666 148.6150365 87.04446626 86.73659155 159.3868754 99.69298063 113.4854356 96.58342459 136.9602204 95.31950075 95.44552808 253.363107 186.3914746 323.3487848 192.6113536 262.4081265 202.6369405 226.8816434 290.1176401 242.8427898 Glx 885.0929249 540.6560212 426.3849862 417.2017341 724.1667589 468.2950034 462.0466095 11.69814333 32.98270371 10.43644257 373.9114331 42.02518082 513.0512507 692.7959552 828.3359118 23.27674531 588.154406 41.6630168 288.1535107 767.1807867 634.4802653 673.1301351 22.633262 614.6068508 1073.589041 758.9819697 701.0214699 385.324632 530.7124453 455.7406692 541.7061509 21.8887312 370.4155024 565.3940783 398.4671884 529.2035722 829.8055049 798.3639042 821.7613224 407.4026069 375.5843508 902.2995811 1210.965729 954.5565924 933.6300336 1251.347596 722.1490966 801.6484734 937.893535 1012.580845 Glucose 19.28410266 32.41149241 12.17135324 14.08055853 201.157433 22.681088 46.04023155 17.78406828 64.53734698 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 Myoinositol 4676.053547 7803.282781 4711.769444 29901.72501 8706.459442 7740.916405 3040.299576 7946.226805 20671.17493 8882.345714 10718.20651 14369.90054 4795.05592 6425.572633 5246.127441 5858.277044 4255.974448 23859.22518 8121.69145 24732.52228 16764.99159 5123.866588 19349.30954 6208.500355 9180.411441 12215.08367 12440.5806 32067.72344 7103.159486 26429.8373 12188.3884 9337.157952 4314.101649 8033.093364 17632.17309 24450.53427 4330.604222 8044.779008 6168.24522 9978.186552 15009.73896 2839.301399 7383.880899 15592.38182 18536.16763 7750.857723 9574.255443 3185.96829 18389.46735 14823.7126 Shikimate 319.6615101 18.43525557 91.30668392 149.6484481 65.83334172 39.02458361 49.32881952 84.30370966 554.7465571 131.7297034 42.3295962 842.9368361 69.06459145 178.6915572 111.888511 1371.728807 37.7241893 553.1242018 58.47821247 85.06727409 38.62053789 177.7063557 76.05262769 632.6427178 69.87857661 103.5766679 211.3266385 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 Glutamate 17573.35136 9092.217883 8429.50197 12161.58171 20602.17855 15257.05121 13197.10351 6147.747665 9606.452755 15302.60054 10488.92119 13919.75489 10779.00945 20217.0456 14924.48364 15208.06589 11982.57431 8501.093501 20181.76338 15984.77093 13244.08589 14842.51948 13602.77299 12447.52295 20451.7351 15854.19332 17407.48531 9823.735759 13841.90607 7936.442817 15211.19142 10191.44836 9383.647607 10337.07423 6780.23379 10860.71946 13245.11216 9589.227715 9896.382984 8233.486653 10036.65508 10655.9619 14010.61879 11958.09638 9479.421273 20180.43449 9733.373041 11933.97444 13750.65513 13225.36551 N-Acetylglutamate 332.512224 327.4591881 246.3557698 265.2858853 1164.884408 1033.370974 624.8317139 567.6449784 644.0003348 671.194203 328.0543706 2212.491943 258.1700204 1012.097262 590.1216626 1984.742329 233.2040793 1073.911912 315.2738411 515.1296042 162.7579811 360.7977524 768.1315397 395.4016986 508.2078299 590.9962814 1540.498324 330.8617865 758.4705111 505.6848521 570.6522811 676.1492056 535.60938 513.9946166 334.5027187 301.5712664 621.900187 363.2954503 401.8171172 351.6230472 299.9716597 413.5539746 385.5177704 724.1463804 413.311863 353.4476806 269.2759343 268.1328513 515.7646936 453.306541 Quinate 427.2862396 475.1641836 339.3852214 236.565476 241.3889196 430.8314031 371.6104404 246.4879892 315.8210597 1696.019931 876.575388 1508.596234 572.249472 591.7326975 1804.653403 740.9467781 473.2671022 1084.123435 2248.444894 615.9500772 605.9746302 339.2575881 857.8736403 475.8694127 686.0805703 616.2376543 801.5838013 827.8352518 623.2617546 600.8909508 1387.346669 668.2755613 938.4282968 314.8217027 1692.436953 441.9722141 957.8170763 653.0457241 416.9230239 459.6518147 411.5313678 601.533054 1286.216946 2726.198138 209.9998786 992.5096485 295.1155442 290.1334955 893.3781299 320.8468374 Succinate 589.5265035 574.0986617 273.9200518 265.2858853 1164.884408 1033.370974 624.8317139 567.6449784 644.0003348 671.194203 328.0543706 2212.491943 258.1700204 1012.097262 590.1216626 1984.742329 233.2040793 1073.911912 315.2738411 515.1296042 162.7579811 360.7977524 768.1315397 395.4016986 508.2078299 590.9962814 1540.498324 330.8617865 758.4705111 505.6848521 570.6522811 676.1492056 535.60938 513.9946166 334.5027187 301.5712664 621.900187 363.2954503 401.8171172 351.6230472 299.9716597 413.5539746 385.5177704 724.1463804 413.311863 353.4476806 269.2759343 268.1328513 515.7646936 453.306541 Benzoate 30.52044569 34.83608384 12.35224384 40.05741287 42.53565356 40.58556696 37.88453339 26.49545161 17.9194123 20.38673981 104.0602573 39.97432419 226.9265147 42.47586195 54.13960208 26.13747508 31.96267676 38.78677095 46.61306791 45.68427682 260.2288624 44.42658892 22.81578831 198.3945365 301.294642 80.07607937 36.20243932 20.13763713 42.65944724 51.50493864 34.11508202 50.19448251 37.48630299 26.3422241 34.60372952 19.0579748 12.07485035 20.33568435 13.6154572 69.90096721 83.05000496 145.4794614 90.30145973 36.22668122 31.04520499 76.75883972 18.18292546 181.5053147 90.56582417 83.89114557 Glucuronate 19.11543703 32.62050891 11.81818588 11.22363361 24.87037354 21.12010465 36.37178292 10.4857757 31.51344922 18.43431742 41.32426829 25.11430367 37.22910358 33.04329123 24.16430906 39.62377255 40.10767217 24.64381059 11.75496822 37.13028982 22.26198148 18.9284194 19.84973583 34.42075839 21.55345707 11.74159033 32.98152986 19.47046727 17.73620747 20.6956208 23.23960739 14.24145416 72.4311617 9.399676551 46.13830603 11.589309 76.26221271 21.602788 14.18948166 9.757892595 30.15830777 24.24112824 17.22674001 27.20389477 19.02037117 40.45012344 18.19652526 20.32309509 20.32358495 21.16411707 Malate 22657.41507 15036.64723 12880.27212 36214.16864 38360.72248 31705.13271 26412.29426 20984.39767 19190.93535 16950.00594 23563.47522 28997.02716 35206.49769 25711.07864 26384.03275 33310.6217 26900.77645 31332.35863 11033.73693 39537.37861 20468.88508 29865.43783 30752.64053 26373.98698 21980.89616 41014.6197 73393.01285 21010.40423 48165.4081 24917.46501 17822.54588 26375.72425 39943.24424 29630.50466 16122.19216 24613.36614 15860.72448 7632.748802 13519.78646 23161.93261 24597.67609 14747.36743 23182.00551 40163.01703 26058.71105 29423.62686 20871.60487 16603.61118 23444.26835 26990.87226 Melezitose 169.4687905 32.94100088 902.7302335 15.62994902 44.40093158 21.61961932 38.14762043 380.5710322 19.5259803 129.3773873 25.39775772 40.6173894 38.64328331 19.49495595 41.88600547 23.7031895 39.59325141 24.93313709 19.17915867 83.4919542 57.01127022 20.12659104 77.57368024 33.68544997 549.0459591 369.916671 32.44228258 18.89860739 96.16451666 87.40232011 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 Phe 3255.246483 2777.132604 2000.994592 2711.055471 5491.597922 4576.803166 2907.111764 2663.194333 3977.972217 1752.475518 2359.874988 1722.371968 2027.539077 2372.78953 3732.023237 2094.907078 4528.617452 2784.342136 2544.225997 3873.711611 2825.736022 4174.753098 2721.163019 2472.301147 2067.316851 4307.570835 4923.181965 1915.730591 2668.023056 1807.355119 1923.883868 3276.420241 1963.90106 2062.403399 2067.834988 2151.706832 1941.962774 1971.542383 1628.416738 1430.498582 2429.522533 2764.109767 2588.641846 2528.703671 2751.399684 2866.853409 2413.963553 2334.818367 3298.745019 2156.149619 Methanamine 270.668163 514.1805975 253.2468403 163.2528525 290.7639259 307.5137189 388.0533802 193.497086 333.6718153 211.7084519 317.4719715 424.0754392 249.9480452 273.8960753 418.6795894 309.1720369 372.0976854 420.3743933 305.9512275 382.8027334 261.1483991 269.252054 322.4631414 302.4476151 274.0692225 355.9903963 275.4533426 221.9360955 221.9737339 341.8055019 237.7717838 369.0770773 247.1554553 150.3434254 202.3793878 250.8940012 241.4970069 185.192071 203.4262097 162.3961865 236.7544917 271.3437146 406.3565688 26.15833583 29.96176612 426.6363417 232.5564887 286.0083747 515.7646936 453.306541 C18:1 35.33946342 31.25493442 12.07660102 42.3248136 26.18704037 21.43230132 37.81876163 27.29834408 32.70807671 18.25397318 41.53591627 23.09820732 78.93096165 105.4573124 37.89772145 387.3534715 39.81616707 57.86530111 24.57779944 34.73580359 75.40200254 43.08032865 142.9789401 18.97928153 601.68177 252.4137284 479.4928557 18.5445989 49.16682055 37.91075635 149.8996028 57.08392129 885.6933282 14.77734523 85.98502487 11.23207582 316.8513361 82.40604116 109.7695884 9.178914887 27.27015088 52.30722209 26.15269199 243.9637538 17.44202814 73.18866113 31.8507191 39.87616763 59.86554479 36.75020886 Lys 1189.494212 749.6725243 693.4139675 1401.25365 3412.361546 1119.225058 1438.757236 646.3284407 1157.552841 1172.237539 1700.238781 1824.9148 1037.613267 1003.309153 1023.238479 1188.713176 948.2489402 1485.776702 1352.62648 2271.611282 1534.706613 1623.589886 1706.620965 854.6226187 1340.398151 890.4111869 1288.363782 1202.267315 954.4147518 519.7316535 1514.502884 1939.869118 942.8758243 445.2478366 306.1905763 1399.855603 842.5158737 1721.666 437.0642327 393.9872697 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 Hydrouracil 2403.886683 5024.756734 2012.192582 1542.588296 5573.889599 4551.827433 7193.78618 3738.267354 3858.509469 1969.672708 4599.816121 5033.288819 3153.949676 3534.284651 4192.209854 3736.717205 4480.604848 3599.562113 2168.778923 4799.999706 2312.63459 2832.531608 2956.926165 2627.687078 2255.172245 2163.794927 3015.412518 3594.547804 1678.179272 5539.122037 3220.256985 3078.594927 3122.799647 1362.728227 4732.322161 1836.012393 4491.299598 2069.011894 1933.556053 1574.536938 2460.511341 3261.028377 2331.629999 6689.641028 2037.132581 3106.055375 2269.805729 2314.192763 2882.756234 2718.367471 Tyr 1917.96906 1472.869625 1054.333784 1703.573748 2399.259565 1006.834257 1481.508879 478.5239139 966.6870697 811.5490655 1026.492708 1046.284485 988.2814157 1234.729366 1777.583602 1325.530687 2410.918644 983.7101188 1628.914846 2419.691352 1254.247945 1482.232557 1632.08939 972.5494411 5238.170704 2088.941201 1550.700299 842.8125343 1780.12812 688.2932709 1331.521989 1940.853324 2266.332928 1168.695259 427.8279286 1014.376078 1016.829503 1380.522711 704.9423109 391.8690586 956.9343855 1359.987774 2183.442988 1153.98728 1264.012008 2111.760637 682.7096921 730.1463797 1343.137223 1741.109214 Di-Galactosylglycerol 498.7683361 845.8201157 775.2454295 1119.34016 493.7500629 969.3706569 720.2007649 945.8073331 947.4631791 1067.951524 1128.789232 740.3940045 1300.716472 413.0411403 1102.643229 609.4598199 634.4522747 1608.314987 1275.50304 1197.243117 1134.708185 1235.866928 2057.984105 1326.329908 955.612223 1209.845112 597.5442882 736.6099855 1135.175121 1215.828703 1210.568517 1143.646837 884.4226061 862.2259693 869.2876294 1188.838794 498.428033 631.7796489 634.4480798 748.4345984 779.6784047 773.1661265 1197.073197 1384.397492 1099.48981 1604.795277 1100.223388 948.7777815 1294.016776 1490.907552 Galactinol 4867.207917 3787.379035 3759.940333 11162.41379 6981.99163 4386.363198 3609.225295 4201.536311 5252.241536 9204.613024 8125.518738 6706.996393 5247.264555 3912.173354 3408.990277 3713.618145 3587.227456 11532.21413 6529.219548 14763.89801 7472.154545 6062.209997 13287.91511 12960.85147 3944.055765 6443.513213 3322.929213 6404.830632 5555.850722 9024.289552 9002.246493 6000.701174 3800.729906 6117.178431 3715.182233 6622.106238 3412.734019 4624.485256 6305.205441 7038.815577 5525.92421 5274.856428 6381.303154 8149.55111 6207.703419 7499.160132 6488.462034 6004.800829 11365.24343 7804.820087 RI_1008 257.0142795 426.3936662 265.3062137 263.7742848 596.1574833 440.1973032 402.8520261 107.5875914 188.1195008 298.7441487 320.9994379 344.1267908 567.3162869 316.3719373 994.3640248 294.9572306 1316.917154 820.3257392 677.1607502 853.8233806 1037.237303 656.9750118 1580.373603 1311.06879 2360.443867 1020.970012 773.8927245 364.9010649 1313.766367 872.4624454 950.0533448 542.2972522 436.4930534 567.9640513 537.9307043 1018.529952 663.6628272 703.5526525 755.2953331 343.1502027 637.1298888 851.6269597 790.7166281 1173.349483 942.9930856 1356.667865 938.3858318 976.2785868 1318.576999 1215.685723 RI_1022 58.6313825 31.01804905 12.31778849 14.51892267 171.89817 60.87835044 59.19458342 55.39958063 53.55226665 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_1086 19.27607096 31.77050847 12.67956969 11.01956754 26.04074406 20.46449165 36.74997054 16.86074193 28.83583589 17.61100677 42.98217748 78.21063428 24.56726181 19.93436142 43.22144899 23.64988397 39.62754613 195.7208714 122.8889972 42.53363704 46.89636744 94.23821891 149.0631503 84.62983724 196.9305341 94.87274621 110.7643071 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 RI_1113 73.89160534 32.45329571 34.45535242 10.11260725 299.9074456 35.66846942 24.61508094 19.57451849 32.95524101 10.3972373 43.1056388 132.0890712 100.3080971 74.69892963 137.1536586 24.12963369 132.0346626 180.4035858 19.5181628 152.8060294 102.988101 121.1634243 187.0894641 159.5480538 20.34646347 93.13196188 118.0514326 147.0496829 89.65714335 220.066556 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1122 195.1702185 413.8526761 365.2267357 15.62994902 44.40093158 21.61961932 38.14762043 380.5710322 19.5259803 129.3773873 25.39775772 40.6173894 38.64328331 19.49495595 41.88600547 23.7031895 39.59325141 24.93313709 19.17915867 83.4919542 57.01127022 20.12659104 77.57368024 33.68544997 549.0459591 369.916671 32.44228258 18.89860739 96.16451666 87.40232011 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1126 224.0843249 532.2953611 401.4048557 14.6322927 612.6158188 512.002537 595.2344222 81.89503224 600.0600134 551.2260802 39.50762312 23.1329676 24.51792996 754.3127208 525.1541401 41.45392886 704.7564456 1208.363641 98.31119777 954.6438536 20.91026266 691.9777789 780.2999601 20.07530729 203.283132 600.5705953 408.0790261 588.1987315 397.6728133 767.8918124 549.9764738 751.9330321 464.4489404 384.2109759 694.1717861 477.6955322 697.2545162 621.1466113 512.5937661 375.62944 525.5701806 290.9589229 518.6545379 685.421975 264.8406113 906.8253623 364.474497 470.26377 511.1596517 994.9195509 RI_1135 375.8833837 253.6066904 256.6923756 213.1356685 166.4120582 154.5373511 189.0938081 271.3776559 370.7464614 312.8580455 296.3071734 590.9247923 126.6184176 165.5093931 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_1153 204.8082539 225.7378233 128.3461878 189.705861 305.3935574 121.7567009 154.5636345 83.50081719 76.89556236 68.21716782 26.13852566 50.40240876 134.8403928 281.2194998 83.01405652 856.4420793 66.87469922 40.8460949 104.24377 48.83491661 86.43644194 230.2105062 220.5526203 63.81922153 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 RI_1157 11.38894526 18.99263291 21.52598143 15.02530883 245.0463275 110.8298175 110.1676969 293.0557526 243.0449025 235.2316132 294.5434402 220.7277901 161.1507134 124.4982161 117.3024712 127.9332567 113.1725679 125.9421259 25.42530977 234.7226637 123.2179066 45.77284919 152.1052554 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_1166 107.6247295 326.0657448 104.2274411 139.8230449 235.9028078 256.0012685 369.9661464 328.3830214 232.0598221 338.733523 432.1146279 351.0788472 322.3014267 499.4575491 333.8608795 383.79977 643.0259541 805.0084536 217.8101537 897.9323376 211.4934218 499.4625602 400.0368216 392.6269498 70.78609059 281.13667 329.3780711 509.2276055 167.0225816 777.2563467 302.9005767 538.3604301 219.1995683 217.1627255 527.4447257 223.4784316 462.1126937 401.3971682 292.0475288 307.8466839 448.7179372 444.6113878 402.8834357 724.1463804 413.311863 353.4476806 269.2759343 268.1328513 515.7646936 453.306541 RI_1180 11.64595954 1961.968242 12.61927283 10.93642952 3266.065231 2606.842185 2372.716219 1305.503161 2034.986133 19.05376067 2539.775772 3095.403103 2800.404744 2425.518186 3279.055232 3072.175011 2705.853215 73.18258669 18.72150309 53.56087628 22.98841541 29.8735154 34.99941926 19.2845039 21.94368808 11.69807073 2533.004812 2272.462229 17.74343789 2781.266686 2062.411777 1954.632201 14.80391287 9.585999599 2029.036867 11.36499979 1845.727124 1874.072872 2047.353883 15.73830868 2172.935204 3048.530287 2329.314577 3905.356281 3080.444079 3716.555914 2839.637126 2979.71225 3458.386472 3504.295046 RI_1239 17.87855581 39.0164139 31.87120099 10.14283926 73.14815746 36.52701026 23.25031693 32.91859139 31.30747896 18.99887329 41.09498298 67.78254971 90.44172689 218.2380493 40.74907383 122.6027043 305.2229862 333.5764417 65.25829507 434.7882898 50.5745139 144.0498489 88.22104812 56.88234962 13.49473291 176.6896099 110.7643071 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 RI_1241 81.92330158 124.0164585 11.79234437 89.18442866 42.2247739 38.72799678 115.1005789 203.9346881 90.62691279 262.6753014 79.36799288 145.993184 62.48701131 177.2268723 225.5816753 477.9728617 114.8873038 326.7687592 205.0974988 154.3813493 63.44802653 285.4071773 501.9473428 443.9598019 255.0114289 138.3923546 753.4887732 89.86369509 96.16451666 87.40232011 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1279 28.91410644 31.11559009 19.81182764 35.52261142 42.11505166 20.51132115 36.53621232 11.48136236 30.26389633 19.14785331 25.15083508 40.21764616 36.94955642 19.65607129 43.3838678 25.0713646 24.77793343 41.4077287 27.12033042 36.10633189 45.97683082 17.56869653 36.6877876 20.76899448 12.86854826 48.74196136 300.2295692 19.0211488 64.3506916 95.20609869 81.66943878 58.06812683 83.23229985 37.2646097 52.42989321 20.47859977 79.89374665 13.06091448 24.08888582 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1282 10.71428277 18.46312444 19.21747281 14.24683458 530.3241416 279.4160187 95.36905107 40.94751612 100.2388581 43.12579575 40.19547906 109.494888 38.42951195 131.8216405 42.91465791 67.5203299 24.52072305 39.11013587 20.23854658 23.39350037 12.67121457 32.72758717 34.80168243 20.6163833 73.50863254 129.6884329 1098.89852 66.71698575 369.4741956 90.52383154 436.2595337 268.6881123 8.348644428 15.753935 56.62428467 43.2002916 96.23564937 83.29212763 88.62131908 31.06709654 81.81045264 129.1334545 59.04326213 273.0070579 32.0751407 674.7637538 20.00529795 101.7529795 53.72548891 178.0847125 Citrate_2 2405.153836 2440.328692 1718.81992 3306.785945 3359.437065 3001.905534 3139.152729 2771.809547 2900.004394 2863.025788 2963.94329 3495.47145 2727.44458 3378.643983 2933.417664 3487.742158 2913.423977 3729.663922 2509.244969 4820.042838 2610.440839 3041.187141 3689.649732 2751.868758 2475.212236 3609.003106 4515.160255 3393.031897 3177.321421 3648.171989 2904.774436 3495.462319 2704.85787 2252.711088 2489.52047 2637.096611 2528.107595 2349.7559 2112.304224 2176.503474 2663.044452 2684.21263 2854.707707 4504.467264 2718.383758 3339.215089 2599.415083 2473.19826 3540.640499 3295.873972 Monomethyl Phosphate_2 2213.214312 2247.395105 1553.021841 3140.95048 3197.831211 2789.856434 2920.885646 2642.048469 2703.916516 2671.871452 2771.323307 3195.514161 2551.696849 3094.683627 2705.483563 3242.105648 2704.647668 3484.395607 2306.770223 4517.88182 2399.285176 2817.942666 3443.903528 2526.191348 2252.167494 3405.415896 4320.031835 3230.751366 3021.110062 3444.384207 2737.959228 3280.74078 2565.252818 2108.0929 2355.40385 2486.715654 2329.496576 2177.412934 1926.914775 2039.48801 2511.572516 2494.617405 2623.056216 4240.984969 2561.726242 3101.515569 2413.266447 2279.066181 3268.253888 3069.18765 RI_1463 77.90745346 30.92050802 18.08906002 15.31251292 164.5833543 62.43933378 47.68452553 24.08677419 25.88359555 53.31916566 44.09332938 48.66439466 75.64217158 20.38841374 42.89661138 211.4452436 49.72734045 23.45246615 20.15379554 58.28683595 34.02285481 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_1463_2 16.86656209 18.25410793 20.75934984 15.65262303 67.66204565 45.26851699 82.21469919 42.55330107 59.04480681 28.22779358 75.84052653 128.613043 118.3964425 65.91082026 137.1536586 24.12963369 132.0346626 180.4035858 19.5181628 152.8060294 102.988101 121.1634243 187.0894641 159.5480538 20.34646347 93.13196188 118.0514326 147.0496829 89.65714335 220.066556 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1494 52.20602551 31.51968866 74.07900771 173.8340559 347.4537479 192.0009514 50.9731135 118.0251935 185.3732307 119.9681227 195.7743824 281.5582834 126.6184176 165.5093931 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_1568 32.92995456 34.80821498 12.83461878 14.08811653 42.91968139 37.22945277 23.16810223 18.78768387 18.97672628 10.78144894 25.15083508 40.21764616 36.94955642 19.65607129 43.3838678 25.0713646 24.77793343 41.4077287 27.12033042 36.10633189 45.97683082 17.56869653 36.6877876 20.76899448 12.86854826 48.74196136 300.2295692 19.0211488 64.3506916 95.20609869 81.66943878 58.06812683 83.23229985 37.2646097 52.42989321 20.47859977 79.89374665 13.06091448 24.08888582 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1601 77.90745346 30.92050802 18.08906002 15.31251292 164.5833543 62.43933378 47.68452553 24.08677419 25.88359555 53.31916566 44.09332938 48.66439466 75.64217158 20.38841374 42.89661138 211.4452436 49.72734045 23.45246615 20.15379554 58.28683595 34.02285481 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_1644 102.0025422 163.0328724 111.1185116 102.788833 175.5555779 245.0743851 274.5970953 300.2817849 201.8508512 160.7416023 172.8458512 314.5805512 42.75427089 240.2083227 110.0838576 211.4452436 49.72734045 23.45246615 20.15379554 58.28683595 34.02285481 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_1703 100.3962029 50.16396073 79.24731057 138.3114445 444.3750566 165.4642345 195.6709841 36.13016128 64.53734698 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_1718 44.17432928 31.72870516 12.60204515 13.91428247 54.8611181 36.80798726 21.39226473 17.74392365 18.29015876 18.19908581 23.31655258 36.498296 39.41614897 21.72127699 44.91782319 47.97497125 24.1263338 39.39946237 12.46687689 75.61535474 65.28709976 41.73406838 94.30525833 76.30559096 127.0519575 82.68725587 65.5841292 31.04382194 85.31889448 104.570633 96.14250388 62.00494898 41.29846939 57.1819011 14.63842618 73.10818579 48.11782468 51.39301492 60.42362665 40.24601143 59.49851101 101.3452428 135.4521896 43.58431824 112.356623 183.8641975 62.55905545 104.50306 202.6218439 148.6492228 RI_1735 575.8726199 996.3119979 1123.244489 838.9382696 790.0001006 1490.739094 624.8317139 567.6449784 644.0003348 671.194203 328.0543706 2212.491943 258.1700204 1012.097262 590.1216626 1984.742329 233.2040793 1073.911912 315.2738411 515.1296042 162.7579811 360.7977524 768.1315397 395.4016986 508.2078299 590.9962814 1540.498324 330.8617865 758.4705111 505.6848521 570.6522811 676.1492056 535.60938 513.9946166 334.5027187 301.5712664 621.900187 363.2954503 401.8171172 351.6230472 299.9716597 413.5539746 385.5177704 724.1463804 413.311863 353.4476806 269.2759343 268.1328513 515.7646936 453.306541 RI_1772 182.3195045 100.3279215 65.4651696 136.0440437 170.0694661 171.7081679 113.4562849 137.2946129 635.7615245 548.8737641 765.460198 650.0172715 448.9198444 776.2829942 931.2011557 740.9467781 473.2671022 1084.123435 2248.444894 615.9500772 605.9746302 339.2575881 857.8736403 475.8694127 686.0805703 616.2376543 801.5838013 827.8352518 623.2617546 600.8909508 1387.346669 668.2755613 938.4282968 314.8217027 1692.436953 441.9722141 957.8170763 653.0457241 416.9230239 459.6518147 411.5313678 601.533054 1286.216946 2726.198138 209.9998786 992.5096485 295.1155442 290.1334955 893.3781299 320.8468374 RI_1795 232.9191908 19.11804281 99.05913822 164.0086527 230.416696 307.5137189 388.0533802 193.497086 333.6718153 211.7084519 317.4719715 424.0754392 249.9480452 273.8960753 418.6795894 309.1720369 372.0976854 420.3743933 305.9512275 382.8027334 261.1483991 269.252054 322.4631414 302.4476151 274.0692225 355.9903963 275.4533426 221.9360955 221.9737339 341.8055019 237.7717838 369.0770773 247.1554553 150.3434254 202.3793878 250.8940012 241.4970069 185.192071 203.4262097 162.3961865 236.7544917 271.3437146 406.3565688 26.15833583 29.96176612 426.6363417 232.5564887 286.0083747 515.7646936 453.306541 RI_1806 146.9800411 33.44264049 136.0986421 158.718051 95.0926047 165.4642345 195.6709841 36.13016128 64.53734698 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_1858 228.9033426 48.77051738 257.5537594 242.611878 245.0463275 110.8298175 110.1676969 293.0557526 243.0449025 235.2316132 294.5434402 220.7277901 161.1507134 124.4982161 117.3024712 127.9332567 113.1725679 125.9421259 25.42530977 234.7226637 123.2179066 45.77284919 152.1052554 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_1867 396.7657939 234.0984834 217.0687203 306.8548986 221.2731763 176.3911179 90.43616911 67.44296773 98.86572304 107.4224367 35.18647684 99.06680342 101.9524921 71.76955984 42.10256388 23.9341801 38.5987046 78.28834856 45.76555758 103.9711128 109.4248573 109.0470819 66.92631237 70.75609343 103.4565939 141.8739232 49.55245317 81.69426827 75.91935526 121.7389459 130.2575859 181.0938193 65.44218996 110.5088426 93.32520991 58.98501354 60.82819347 79.74778177 59.4165662 93.20128962 100.4037373 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1912 18.85842275 33.54018152 12.15412557 10.04458523 24.3400494 21.72888816 38.27916395 44.96197849 20.02030892 11.68317012 23.98677118 40.6173894 38.64328331 19.49495595 41.88600547 23.7031895 39.59325141 24.93313709 19.17915867 83.4919542 57.01127022 20.12659104 77.57368024 33.68544997 549.0459591 369.916671 32.44228258 18.89860739 96.16451666 87.40232011 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_1915 52.20602551 31.51968866 74.07900771 173.8340559 347.4537479 192.0009514 50.9731135 118.0251935 185.3732307 119.9681227 195.7743824 281.5582834 126.6184176 165.5093931 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_1939 18.08737992 32.82952541 11.6200676 13.84626045 44.58380197 38.02555427 49.32881952 84.30370966 554.7465571 131.7297034 42.3295962 842.9368361 69.06459145 178.6915572 111.888511 1371.728807 37.7241893 553.1242018 58.47821247 85.06727409 38.62053789 177.7063557 76.05262769 632.6427178 69.87857661 103.5766679 211.3266385 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 RI_1940 11.91903721 129.5902319 11.68897831 15.2520489 281.6204062 377.7579694 218.6910999 200.7231182 454.507699 10.45996573 65.25812748 23.55009099 36.22602261 19.93436142 43.22144899 23.64988397 39.62754613 195.7208714 122.8889972 42.53363704 46.89636744 94.23821891 149.0631503 84.62983724 196.9305341 94.87274621 110.7643071 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 RI_1947 1954.111693 1213.689161 892.3936278 1329.452627 1283.750163 1175.420458 1282.549307 611.0011719 959.8213945 1066.383313 786.6249961 1067.140654 1210.274745 2081.317235 1598.922915 1867.470177 1579.271743 3642.110128 1782.314215 4795.273747 2645.506845 1969.578775 4569.241872 5083.339732 2188.923724 3384.084746 1686.240833 3097.574338 2572.581581 4530.873844 4295.398964 3098.279038 1724.369937 3001.728561 1741.721052 3118.728744 1552.480759 2016.732792 2945.651799 2298.259074 2334.077005 2190.364925 2798.187541 3427.109875 2715.285055 2931.116624 2495.562321 2376.069575 3969.546124 2755.161833 RI_1957 350.1819558 91.96726135 99.05913822 164.0086527 230.416696 307.5137189 388.0533802 193.497086 333.6718153 211.7084519 317.4719715 424.0754392 249.9480452 273.8960753 418.6795894 309.1720369 372.0976854 420.3743933 305.9512275 382.8027334 261.1483991 269.252054 322.4631414 302.4476151 274.0692225 355.9903963 275.4533426 221.9360955 221.9737339 341.8055019 237.7717838 369.0770773 247.1554553 150.3434254 202.3793878 250.8940012 241.4970069 185.192071 203.4262097 162.3961865 236.7544917 271.3437146 406.3565688 26.15833583 29.96176612 426.6363417 232.5564887 286.0083747 515.7646936 453.306541 RI_1960 379.8992318 48.77051738 257.5537594 242.611878 245.0463275 110.8298175 110.1676969 293.0557526 243.0449025 235.2316132 294.5434402 220.7277901 161.1507134 124.4982161 117.3024712 127.9332567 113.1725679 125.9421259 25.42530977 234.7226637 123.2179066 45.77284919 152.1052554 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_2023 1138.894526 578.2789918 411.7414615 1174.513577 879.6065935 677.4667715 439.0264937 960.2593977 1112.239384 653.1597793 922.4324506 985.4539919 379.8552529 664.9669422 669.5264124 1698.669352 569.2923113 3237.053021 644.9553578 1162.586079 351.2629875 757.9445321 2155.331469 1409.572371 13.0591262 1608.484725 1094.526245 788.3496888 1227.001389 1053.510108 1049.29722 1486.150365 620.747763 751.7171268 775.9624195 385.4795251 509.3226349 1105.835907 437.0642327 393.9872697 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 RI_2087 423.2703915 452.86909 290.2863442 294.0062945 572.3843321 524.4904038 411.073496 486.5528386 455.880834 483.7930178 552.0484838 637.8511729 389.7216232 619.5617105 604.5588899 501.0719219 368.6682137 673.9605658 439.857859 894.7816978 500.2279193 561.3905327 585.6052332 489.7431565 394.7685821 616.2376543 801.5838013 827.8352518 623.2617546 600.8909508 1387.346669 668.2755613 938.4282968 314.8217027 1692.436953 441.9722141 957.8170763 653.0457241 416.9230239 459.6518147 411.5313678 601.533054 1286.216946 2726.198138 209.9998786 992.5096485 295.1155442 290.1334955 893.3781299 320.8468374 RI_2196 922.8418972 508.6068241 604.691435 1818.455384 652.8473054 750.8329887 327.2145028 285.8297204 569.8510425 492.4181769 349.2191687 587.4487641 886.3289235 1051.643754 963.684917 856.4420793 66.87469922 40.8460949 104.24377 48.83491661 86.43644194 230.2105062 220.5526203 63.81922153 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 RI_2210 221.674816 130.9836753 128.3461878 189.705861 305.3935574 121.7567009 154.5636345 83.50081719 76.89556236 68.21716782 26.13852566 50.40240876 134.8403928 281.2194998 83.01405652 856.4420793 66.87469922 40.8460949 104.24377 48.83491661 86.43644194 230.2105062 220.5526203 63.81922153 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 RI_2238 77.10428384 20.6508305 57.71271531 15.15379487 87.77778896 120.1957175 143.0535766 77.88056988 85.13437262 58.8079033 208.1205147 85.16269066 174.3058736 98.13388795 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_2336 10.53758546 20.59509277 21.26756628 14.24683458 530.3241416 279.4160187 95.36905107 40.94751612 100.2388581 43.12579575 40.19547906 109.494888 38.42951195 131.8216405 42.91465791 67.5203299 24.52072305 39.11013587 20.23854658 23.39350037 12.67121457 32.72758717 34.80168243 20.6163833 73.50863254 129.6884329 1098.89852 66.71698575 369.4741956 90.52383154 436.2595337 268.6881123 8.348644428 15.753935 56.62428467 43.2002916 96.23564937 83.29212763 88.62131908 31.06709654 81.81045264 129.1334545 59.04326213 273.0070579 32.0751407 674.7637538 20.00529795 101.7529795 53.72548891 178.0847125 RI_2351 162 103 74 71 48 16 28 130 89 95 63 73 102 49 47 29 125 15 30 18 26 61 50 60 61 38 28 12 86 29 29 26 43 16 96 14 50 56 75 54 153 27 87 83 56 56 78 57 39 45 RI_2365 162.2402639 73.85249775 71.49485628 15.75087706 129.8379795 73.36621719 101.946227 48.97644085 56.29853673 19.17137647 39.80745776 57.35446514 39.81080378 175.7621874 64.96752249 168.8008248 41.15366106 40.11426903 19.56053831 21.07778013 12.62523774 30.65434635 264.6631444 67.98134467 11.87935802 21.49868653 259.4216666 51.73970324 10.33949314 104.570633 96.14250388 62.00494898 41.29846939 57.1819011 14.63842618 73.10818579 48.11782468 51.39301492 60.42362665 40.24601143 59.49851101 101.3452428 135.4521896 43.58431824 112.356623 183.8641975 62.55905545 104.50306 202.6218439 148.6492228 RI_2381 17.66973171 34.79428054 11.83541356 15.06309884 41.65787568 34.93480725 22.47749876 35.32726881 32.15882269 17.82271523 40.12492973 46.92638057 50.97624607 139.145065 223.7770219 24.71599445 39.86760915 41.35667109 19.45036197 162.2579487 49.65497728 227.5179857 733.1473309 65.20659591 73.50863254 129.6884329 1098.89852 66.71698575 369.4741956 90.52383154 436.2595337 268.6881123 8.348644428 15.753935 56.62428467 43.2002916 96.23564937 83.29212763 88.62131908 31.06709654 81.81045264 129.1334545 59.04326213 273.0070579 32.0751407 674.7637538 20.00529795 101.7529795 53.72548891 178.0847125 RI_2392 23.29191908 20.53935503 21.25033861 71.80102308 38.40278267 22.64986833 52.61740748 24.08677419 25.88359555 53.31916566 44.09332938 48.66439466 75.64217158 20.38841374 42.89661138 211.4452436 49.72734045 23.45246615 20.15379554 58.28683595 34.02285481 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_2394 1060.183903 2073.44371 1457.461408 3641.44557 3675.694913 3958.653762 4745.432438 2726.622838 3781.613906 3878.969301 7264.816948 6934.676239 8189.087271 7673.484164 11315.17683 10616.68345 9823.721842 11656.45433 6691.941531 11802.29662 6657.445103 9452.093357 11427.66784 9554.847362 4857.922345 4986.476725 7705.406468 7598.92852 4549.376984 10030.97699 8049.091777 7976.001691 5461.563737 5576.84159 11400.35598 8326.856207 11081.62581 10795.19139 12242.83382 7663.68786 12933.48883 20834.6204 15322.30538 23339.19912 15573.43049 19228.98189 16051.83764 16540.35932 18627.39451 19458.33045 RI_2404 19.24394417 32.36968911 12.83461878 14.08811653 42.91968139 37.22945277 23.16810223 18.78768387 18.97672628 10.78144894 25.15083508 40.21764616 36.94955642 19.65607129 43.3838678 25.0713646 24.77793343 41.4077287 27.12033042 36.10633189 45.97683082 17.56869653 36.6877876 20.76899448 12.86854826 48.74196136 300.2295692 19.0211488 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17.72291969 274.9037516 205.3568994 552.7661858 713.7814956 694.6775563 RI_2470 361.4263305 190.9017395 232.5736289 278.1344894 362.0833794 334.0504357 402.8520261 107.5875914 188.1195008 298.7441487 320.9994379 344.1267908 567.3162869 316.3719373 994.3640248 294.9572306 1316.917154 820.3257392 677.1607502 853.8233806 1037.237303 656.9750118 1580.373603 1311.06879 2360.443867 1020.970012 773.8927245 364.9010649 1313.766367 872.4624454 950.0533448 542.2972522 436.4930534 567.9640513 537.9307043 1018.529952 663.6628272 703.5526525 755.2953331 343.1502027 637.1298888 851.6269597 790.7166281 1173.349483 942.9930856 1356.667865 938.3858318 976.2785868 1318.576999 1215.685723 RI_2490 254.6047706 444.5084298 638.2854036 297.7852957 647.3611935 248.1963518 202.24816 476.9181289 369.3733264 137.218441 227.5215796 540.5223836 450.5642394 613.7029709 214.7537549 419.3367857 222.9156641 158.2786177 45.76555758 103.9711128 109.4248573 109.0470819 66.92631237 70.75609343 103.4565939 141.8739232 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329 136 224 277 174 175 77 16 24 43 29 128 35 84 54 93 113 115 107 60 422 RI_2561 1528.431793 2793.853924 3821.098584 831.3802672 2441.319755 2185.376682 1807.079088 1930.956397 2843.762672 1303.183137 1537.975329 2553.142706 1914.07582 4023.489406 1936.393101 2224.617185 1538.118082 811.8161361 452.5705139 1239.776754 651.0319244 503.501341 1210.757833 1297.195046 557.2135849 933.9307953 457.6314793 919.060518 686.1663632 1523.297579 1235.379485 898.5796575 523.5375197 837.1687318 636.4989036 916.3446469 463.0205771 654.817897 931.5309108 641.8179717 744.97094 722.4935051 789.5589171 1090.092011 893.5026683 903.2551837 724.8690556 754.8971044 1290.946748 899.2542095 RI_2572 10.68215599 18.25410793 20.75934984 15.65262303 67.66204565 45.26851699 82.21469919 42.55330107 59.04480681 28.22779358 75.84052653 128.613043 118.3964425 65.91082026 137.1536586 24.12963369 132.0346626 180.4035858 19.5181628 152.8060294 102.988101 121.1634243 187.0894641 159.5480538 20.34646347 93.13196188 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85.13437262 58.8079033 208.1205147 85.16269066 174.3058736 98.13388795 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_2672 20.07924058 20.45574843 19.11410676 18.3508299 117.0370519 57.75638375 67.41605334 43.35619354 64.53734698 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_2692 917.2197098 1170.492417 1454.877256 1191.896983 696.7361998 1189.469309 848.4556957 643.1168708 1474.747035 1840.29532 1157.008963 1524.238361 799.1759867 1303.569556 759.7590825 1051.895666 1179.738284 2154.631506 1064.472969 1754.906358 984.8237161 1808.027543 1282.247303 774.1549046 1514.640836 1014.877267 1024.569841 935.3993717 749.7940133 1707.466754 768.1062407 1101.325999 1193.208085 2027.066269 592.4577933 531.6958967 699.0702831 1284.825373 587.1162389 381.278003 706.5448183 943.1645983 793.0320502 623.4629264 1274.712639 1426.286347 542.6318071 402.8867971 1237.221259 690.2622328 RI_2776 111.6405776 168.6066458 176.5836812 15.02530883 245.0463275 110.8298175 110.1676969 293.0557526 243.0449025 235.2316132 294.5434402 220.7277901 161.1507134 124.4982161 117.3024712 127.9332567 113.1725679 125.9421259 25.42530977 234.7226637 123.2179066 45.77284919 152.1052554 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22.06642526 18.67527892 17.9743377 11.26759427 23.56347522 38.44487178 21.90334186 19.27525322 42.75223911 23.88087458 24.29780738 41.90128568 772.929417 35.44469754 21.48957072 20.04581542 19.97142003 32.47843426 21.77126043 311.6003958 88.90293069 544.6284551 79.53456265 675.8072252 412.4823554 649.575656 584.5321822 15.4198385 852.5100636 197.7244116 868.8444948 598.1083633 173.2143964 55.7795597 474.7485358 251.7285063 265.1158241 389.180274 60.19104801 87.4693755 31.19792896 104.50306 202.6218439 148.6492228 RI_2854 145.3737018 167.2132024 56.8513315 14.99507682 80.46297321 36.21481359 87.14758115 21.67809677 225.1941469 84.68338075 24.62171512 238.107931 37.78819789 98.13388795 194.9025675 136.8175106 246.9219664 148.067094 134.7541418 244.174583 158.160298 205.9778213 240.3263035 197.0071621 194.2079921 213.2460809 239.0177153 340.3927844 124.3631343 416.7217762 325.6439648 284.4354009 217.9288462 183.7530754 319.8223486 209.3552593 329.5617049 280.0033227 342.400551 242.1821389 380.54256 529.6106237 260.48498 416.2873577 450.7640707 398.074913 335.9149282 435.8877634 369.9383665 379.7178168 RI_2863 412.8291864 18.35164897 55.12856388 270.576487 26.29676261 21.91620616 37.73654693 10.99159795 30.38747848 177.2078153 23.68693654 40.68690996 40.23834649 20.30053264 40.40618968 23.13459725 42.02817636 54.46145987 116.9564249 256.7771422 86.43644194 230.2105062 220.5526203 63.81922153 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 RI_2866 11.92706891 20.33033853 19.35529422 15.73576106 795.4862124 515.1245037 100.301933 48.97644085 56.29853673 19.17137647 39.80745776 57.35446514 39.81080378 175.7621874 64.96752249 168.8008248 41.15366106 40.11426903 19.56053831 21.07778013 12.62523774 30.65434635 264.6631444 67.98134467 11.87935802 21.49868653 259.4216666 51.73970324 10.33949314 104.570633 96.14250388 62.00494898 41.29846939 57.1819011 14.63842618 73.10818579 48.11782468 51.39301492 60.42362665 40.24601143 59.49851101 101.3452428 135.4521896 43.58431824 112.356623 183.8641975 62.55905545 104.50306 202.6218439 148.6492228 RI_2882 2500.267037 1917.378055 1985.489683 3949.812069 3703.125472 2113.571448 1637.716808 2346.051806 2617.19539 3911.901727 3497.482886 3088.451047 2486.325292 1921.666582 1598.922915 1867.470177 1579.271743 3642.110128 1782.314215 4795.273747 2645.506845 1969.578775 4569.241872 5083.339732 2188.923724 3384.084746 1686.240833 3097.574338 2572.581581 4530.873844 4295.398964 3098.279038 1724.369937 3001.728561 1741.721052 3118.728744 1552.480759 2016.732792 2945.651799 2298.259074 2334.077005 2190.364925 2798.187541 3427.109875 2715.285055 2931.116624 2495.562321 2376.069575 3969.546124 2755.161833 RI_2898 616.0311011 579.6724352 537.5034978 1080.038547 934.4677116 647.808088 499.8653711 786.031731 808.7765399 1037.371414 1201.102292 971.5498791 743.2665556 528.751247 489.0610721 527.7246837 473.2671022 1084.123435 2248.444894 615.9500772 605.9746302 339.2575881 857.8736403 475.8694127 686.0805703 616.2376543 801.5838013 827.8352518 623.2617546 600.8909508 1387.346669 668.2755613 938.4282968 314.8217027 1692.436953 441.9722141 957.8170763 653.0457241 416.9230239 459.6518147 411.5313678 601.533054 1286.216946 2726.198138 209.9998786 992.5096485 295.1155442 290.1334955 893.3781299 320.8468374 RI_2939 20.88241021 44.59018732 32.7325848 15.78110907 142.6389071 79.61015057 103.590521 53.79379569 33.86151014 10.3972373 43.1056388 132.0890712 100.3080971 74.69892963 137.1536586 24.12963369 132.0346626 180.4035858 19.5181628 152.8060294 102.988101 121.1634243 187.0894641 159.5480538 20.34646347 93.13196188 118.0514326 147.0496829 89.65714335 220.066556 181.9471041 150.5834475 142.9562402 65.53431362 37.74952311 113.8161529 68.99914483 147.9764395 49.34596176 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_2955 10.59380733 20.45574843 19.11410676 18.3508299 117.0370519 57.75638375 67.41605334 43.35619354 64.53734698 32.93242585 93.47785828 34.16935711 37.82108579 30.75838279 26.96152183 42.64441889 40.17626161 25.44371328 20.16227065 28.89136679 43.21822097 35.00276702 20.19957791 116.539448 33.57801733 47.00117702 34.45352921 19.37515729 32.53686654 34.82046003 14.32833445 24.0933516 8.266047489 38.54959624 24.00240511 56.49268902 13.49114858 19.60909345 13.8269399 16.23961865 40.90522632 38.24965615 43.99301884 43.79730247 17.68279233 40.16450916 20.1412959 28.87584553 20.36963537 36.24980553 RI_2956 10.74640956 20.21886306 19.06242373 22.67400729 41.60301456 21.83815699 37.96674809 10.76678806 34.27345065 25.87547745 23.79276053 39.27911855 23.95883565 21.76521754 40.045259 24.32508727 23.5433236 23.62265822 20.52670009 70.88939507 25.74702526 17.99949981 48.67368172 33.76869243 21.11785036 12.49883152 35.64861778 17.86381333 15.90691253 37.20841628 36.18266275 14.2316121 14.35916013 23.12975775 15.49827643 18.29366194 12.66497461 20.17618879 13.93771655 19.76997052 29.05510621 37.49773984 26.14111488 27.01027275 18.25795123 39.37906987 18.41412197 18.94805483 35.70442492 35.11653918 RI_2974 18.52109151 78.03282781 68.91070485 15.16891088 526.6667337 822.6382226 154.5636345 83.50081719 76.89556236 68.21716782 26.13852566 50.40240876 134.8403928 281.2194998 83.01405652 856.4420793 66.87469922 40.8460949 104.24377 48.83491661 86.43644194 230.2105062 220.5526203 63.81922153 912.0515518 1128.898641 820.5303275 514.6738901 709.3036905 692.975538 583.0577655 648.5914505 544.5044349 678.4728939 479.2092239 625.5734534 894.2652323 567.095337 572.0103323 593.0991157 570.1940639 743.7433141 1224.858261 921.6408478 774.4581511 1199.580007 677.2697742 743.8967823 990.08401 994.9195509 RI_2979 28.91410644 31.11559009 19.81182764 35.52261142 42.11505166 20.51132115 36.53621232 11.48136236 30.26389633 19.14785331 25.15083508 40.21764616 36.94955642 19.65607129 43.3838678 25.0713646 24.77793343 41.4077287 27.12033042 36.10633189 45.97683082 17.56869653 36.6877876 20.76899448 12.86854826 48.74196136 300.2295692 19.0211488 64.3506916 95.20609869 81.66943878 58.06812683 83.23229985 37.2646097 52.42989321 20.47859977 79.89374665 13.06091448 24.08888582 48.01278556 44.62388326 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_3011 434.5147662 31.28280329 12.16273941 13.89160846 44.51065382 38.35336077 22.14863996 18.09719634 19.59463705 80.76285386 41.05970832 24.08887536 57.5538262 20.09547676 26.02310207 39.33947642 42.45686033 23.46948536 307.6462482 36.12208509 13.55396973 31.61019114 21.56852521 32.33969682 21.63513333 11.57621582 33.79768791 19.47046727 17.73620747 20.6956208 23.23960739 14.24145416 72.4311617 9.399676551 46.13830603 11.589309 76.26221271 21.602788 14.18948166 9.757892595 30.15830777 24.24112824 17.22674001 27.20389477 19.02037117 40.45012344 18.19652526 20.32309509 20.32358495 21.16411707 RI_3012 10.83475822 20.4836173 19.90657986 17.38340559 24.99838281 243.5134017 128.2549307 41.75040859 33.55942043 18.88125749 23.3871019 46.92638057 50.97624607 139.145065 223.7770219 24.71599445 39.86760915 41.35667109 19.45036197 162.2579487 49.65497728 227.5179857 733.1473309 65.20659591 73.50863254 129.6884329 1098.89852 66.71698575 369.4741956 90.52383154 436.2595337 268.6881123 8.348644428 15.753935 56.62428467 43.2002916 96.23564937 83.29212763 88.62131908 31.06709654 81.81045264 129.1334545 59.04326213 273.0070579 32.0751407 674.7637538 20.00529795 101.7529795 53.72548891 178.0847125 RI_3227 663.4181088 280.0821141 387.6227148 735.3936364 524.8380298 728.9792219 600.1673041 126.8570107 315.8210597 1696.019931 876.575388 1508.596234 572.249472 591.7326975 1804.653403 740.9467781 473.2671022 1084.123435 2248.444894 615.9500772 605.9746302 339.2575881 857.8736403 475.8694127 686.0805703 616.2376543 801.5838013 827.8352518 623.2617546 600.8909508 1387.346669 668.2755613 938.4282968 314.8217027 1692.436953 441.9722141 957.8170763 653.0457241 416.9230239 459.6518147 411.5313678 601.533054 1286.216946 2726.198138 209.9998786 992.5096485 295.1155442 290.1334955 893.3781299 320.8468374 RI_3292 326.8900367 110.0820249 236.449856 492.4038583 688.5070321 309.0747022 226.0904228 178.6435752 2762.747705 266.5958283 368.6202336 6487.13761 166.0838985 648.1230659 741.7125485 9586.998421 306.9377221 2422.684004 130.092835 430.8499901 113.5627721 986.808778 404.5999793 2672.776745 169.2513576 155.3650018 912.3481084 281.16444 428.7635968 369.1187269 346.8366672 157.9649891 238.5780809 97.33773052 122.1616512 76.43128515 91.2422902 87.72255995 146.5272946 367.8626658 167.9593384 300.766527 234.436482 366.9137409 387.897865 190.11201 1772.053245 213.8187609 865.7478785 691.7340073 RI_3293 40.15848116 18.4073867 20.83687438 17.94269777 26.77222563 37.46360027 23.74360513 19.4460557 18.35881551 17.2503183 39.36652447 55.61645104 38.47884381 60.05208069 42.08451735 65.74347912 63.44522747 57.86530111 24.57779944 34.73580359 75.40200254 43.08032865 142.9789401 18.97928153 601.68177 252.4137284 479.4928557 18.5445989 49.16682055 37.91075635 149.8996028 57.08392129 885.6933282 14.77734523 85.98502487 11.23207582 316.8513361 82.40604116 109.7695884 9.178914887 27.27015088 52.30722209 26.15269199 243.9637538 17.44202814 73.18866113 31.8507191 39.87616763 59.86554479 36.75020886 RI_3434 11.91903721 129.5902319 11.68897831 15.2520489 281.6204062 377.7579694 218.6910999 200.7231182 454.507699 10.45996573 65.25812748 23.55009099 36.22602261 19.93436142 43.22144899 23.64988397 39.62754613 195.7208714 122.8889972 42.53363704 46.89636744 94.23821891 149.0631503 84.62983724 196.9305341 94.87274621 110.7643071 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 RI_3449 19 11 121 21 11 19 127 289 134 107 14 233 207 20 154 101 11 135 98 18 139 287 10 221 265 131 183 19 209 176 168 269 261 15 225 16 9 42 12 20 22 15 13 32 12 37 20 24 12 252 RI_3584 54585.81711 64342.24686 62197.07943 66621.52401 63042.73951 72129.91838 69239.57537 47620.35546 56240.86506 53032.96719 79591.98699 69857.73854 84666.61153 61642.72848 89761.65559 68229.29337 58337.02929 88969.60237 67366.05325 86696.15485 59139.99748 72653.628 93730.30047 85545.50434 75436.19223 66833.93294 69979.72328 57304.44448 65090.36303 67188.97283 67398.99659 66444.70017 62213.92038 48036.00939 56557.1744 67296.9158 48673.44938 53578.99023 56205.05045 48876.30963 57155.75714 69766.39206 54537.45083 93991.87671 55027.99367 106102.1376 58725.27334 65385.91459 82823.21371 78330.78157 RI_959 2900.24551 4939.756689 3162.139969 9.908541185 6610.764731 5458.758756 6062.511919 2959.461655 5081.972791 2980.384539 6294.763702 6463.674419 4974.294979 5138.114611 6310.872949 6270.506427 6140.469177 7364.210526 3457.842128 6365.867677 3751.709395 5636.791751 6094.857583 5745.117312 3396.824834 3212.617489 5460.971825 4840.385395 2566.074208 5688.954586 3750.591442 3790.175532 2315.25573 2370.157676 4069.608311 3151.128963 3498.075066 3204.088654 3701.954193 2431.706375 4447.513698 5616.487972 4123.766661 7022.670914 4573.18207 5644.452353 4829.287085 4775.514834 5252.817802 4165.121789 RI_967 330.1027152 20.67869937 21.12113104 18.44908393 41.73102383 34.59139091 21.54025119 19.2854772 19.3886668 11.74589855 24.44534181 41.95566025 22.92286678 21.20863728 25.77045059 40.03244823 41.95958692 23.52054298 11.59394125 37.24056221 342.9871579 201.9390405 149.0631503 84.62983724 196.9305341 94.87274621 110.7643071 20.00148001 139.5470054 62.43022865 161.2712968 78.73644315 174.7242936 80.95415211 88.08222059 19.52320871 72.63067877 59.3677931 70.49423109 218.1757462 32.22836013 98.07604142 84.51290462 118.1094364 102.993571 71.40357183 247.5162629 85.25249631 153.5013969 163.3669677 RI_968 284.3220466 1145.410437 328.1872318 504.8745623 314.5370771 202.9278348 402.8520261 107.5875914 188.1195008 298.7441487 320.9994379 344.1267908 567.3162869 316.3719373 994.3640248 294.9572306 1316.917154 820.3257392 677.1607502 853.8233806 1037.237303 656.9750118 1580.373603 1311.06879 2360.443867 1020.970012 773.8927245 364.9010649 1313.766367 872.4624454 950.0533448 542.2972522 436.4930534 567.9640513 537.9307043 1018.529952 663.6628272 703.5526525 755.2953331 343.1502027 637.1298888 851.6269597 790.7166281 1173.349483 942.9930856 1356.667865 938.3858318 976.2785868 1318.576999 1215.685723 RI_968_2 2023.987451 4284.838313 1467.798013 3599.876557 2252.96325 2641.183819 4661.573444 5277.412225 3027.762768 6784.079724 4465.772399 2467.980015 2887.55768 5228.925074 2198.067844 2659.945628 5667.202075 7200.826147 2000.124368 8765.079871 1851.946745 3924.348688 2652.715654 2475.075896 830.3752935 2598.120619 2272.12572 3655.818505 1289.905998 6644.137084 2587.577282 5099.1689 2104.315856 2316.188241 4385.236268 1816.073797 5403.7225 4568.661809 2475.354572 3436.444519 3885.996501 2909.589229 3151.289402 5878.364735 1419.171154 3186.384393 1797.892854 2259.191152 2508.212825 2947.964291 RI_973 89.95499781 188.1148528 139.5441773 18.42640992 391.3426424 401.1727195 434.0936117 235.2474946 406.4479725 272.8686713 649.0538085 670.8734407 394.6548083 401.3236612 510.7169129 671.6495975 438.9723846 251.8842519 146.6192863 281.9822604 205.0566655 278.6758759 311.8157735 260.8263836 154.2773769 161.8929431 36.12956806 18.42205749 138.1009224 34.91410537 22.9708219 216.5252187 820.8864993 75.81420595 23.54102205 54.83113934 128.9194548 11.97988899 22.18554158 70.60703759 30.07153911 22.05076331 79.88206053 28.88840641 18.01718704 42.00315113 19.70610247 30.74590028 46.05041907 35.64637799 RI_980 383.1119103 529.5084744 414.3256129 389.9929253 640.0463778 568.1979374 462.0466095 11.69814333 32.98270371 10.43644257 373.9114331 42.02518082 513.0512507 692.7959552 828.3359118 23.27674531 588.154406 41.6630168 288.1535107 767.1807867 634.4802653 673.1301351 22.633262 614.6068508 1073.589041 758.9819697 701.0214699 385.324632 530.7124453 455.7406692 541.7061509 21.8887312 370.4155024 565.3940783 398.4671884 529.2035722 829.8055049 798.3639042 821.7613224 407.4026069 375.5843508 902.2995811 1210.965729 954.5565924 933.6300336 1251.347596 722.1490966 801.6484734 937.893535 1012.580845 RI_984 289.1410644 157.459099 141.2669449 160.2296515 932.6390077 304.3917522 258.1541555 81.09213977 134.5672341 130.1614926 144.6261204 159.8972967 202.2605892 287.0782394 276.1119706 328.7173956 272.6430045 171.8939827 229.6752982 326.0912173 250.1139597 292.1384786 246.4105137 215.0430291 343.0402852 230.6539243 304.6018445 168.8348211 256.6797249 199.7767317 335.9818684 204.7147522 205.8569859 167.6907437 93.32520991 58.98501354 60.82819347 79.74778177 59.4165662 93.20128962 100.4037373 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 RI_989 19.67765577 115.6557984 19.49311563 14.63985071 106.0648283 37.2918921 22.18152584 19.62269204 18.18030796 11.22054795 26.24434965 59.09247923 22.61043172 62.98145047 43.23949553 431.7747412 22.80598717 41.71407442 103.3962597 129.176231 37.70100127 386.3766975 37.4026823 18.52144799 143.3872091 54.83470653 154.4870599 33.23595147 220.527651 22.0066556 524.1317147 41.33663266 215.3874019 72.60173959 14.91106163 19.29059175 67.18337786 12.01533245 25.10601687 16.12664739 55.77985408 36.40255737 15.09655173 44.20390873 31.16558708 407.0003595 18.30532362 33.66098564 35.04436891 35.08710369 RI_992 179.9099956 281.4755575 209.316266 225.9842726 303.5648535 274.7330686 263.0870374 154.1553548 318.5673298 282.2779358 292.7797071 243.3219733 274.6139707 1140.989533 1393.192427 1890.569237 569.2923113 3237.053021 644.9553578 1162.586079 351.2629875 757.9445321 2155.331469 1409.572371 13.0591262 1608.484725 1094.526245 788.3496888 1227.001389 1053.510108 1049.29722 1486.150365 620.747763 751.7171268 775.9624195 385.4795251 509.3226349 1105.835907 437.0642327 393.9872697 986.683641 809.1273417 1146.133912 695.1030764 761.0823627 1071.053578 735.7488913 856.6500839 890.308102 859.5162985 RI_997 322.8741886 512.7871542 320.4347775 329.5289059 713.1945353 536.9782705 516.3083109 289.8441827 429.7912682 153.6846539 414.4772962 441.4555801 299.2798963 285.6135545 214.7537549 419.3367857 222.9156641 158.2786177 45.76555758 103.9711128 109.4248573 109.0470819 66.92631237 70.75609343 103.4565939 141.8739232 49.55245317 81.69426827 75.91935526 121.7389459 130.2575859 181.0938193 65.44218996 110.5088426 93.32520991 58.98501354 60.82819347 79.74778177 59.4165662 93.20128962 100.4037373 76.82623244 160.9218321 67.7677094 32.44966277 121.3860721 44.87932239 66.00193263 21.06039165 133.931478 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID ChEBI mass spectrum Citrate 311 C00158 30769 Monomethyl Phosphate Parabanic acid Suberylglycine 6453952 Pentanoic acid 7991 C00803 17418 Gly 750 C00037 15428 Pyroglutamate 7405 C01879 18183 Glycerol-3-phosphate 656504 C05401 15754 Urea 1176 C00086 16199 Nicotinate 938 C00253 15940 Serotonin 5202 C00780 28790 Pro 145742 C00148 17203 Val 6287 C00183 16414 Ileu 17191 C00407 6306 leu 15603 C00123 6106 C18:2 5280450 C01595 17351 Tryp 6305 C00078 16828 Meth 6137 C00073 16643 Thr 6288 C00188 16857 Ala 5950 C00041 16977 Ser 5951 C00065 17115 Asp 6267 C00152 17196 Asx 5960 C00049 17053 Hypotaurine 107812 C00519 16668 Fructose 439709 C02336 28645 C16:0 985 C00249 15756 Salicylate 338 C00805 16914 Hydroxylamine 787 C00192 15429 Sucrose 5988 C00089 17992 Allantoin 204 C01551 15676 Guanosine 6802 C00387 16750 Gluconate 128869 C00880 16534 Hexonic acid 10690 C00257 33198 Oxalate 971 C00209 16995 Galactonate 128869 C00880 16534 Phosphoric acid 1004 C00009 26078 Threonic acid 151152 C01620 49059 Alpha-hydroxybutyrate 11635 32926 Xylofuranose Glycolic acid 757 C00160 17497 Erythronic acid 2781043 37655 Glyceric acid 439194 C00258 32398 Fumarate 444972 C00122 18012 Glucose-6-phosphate 5958 C00092 4170 GABA 119 C00334 16865 Ethanolamine 700 C00189 16000 Glx 5961 C00064 18050 Glucose 5793 C00031 4167 Myoinositol C00137 17268 Shikimate 8742 C00493 16119 Glutamate 23327 C00217 15966 N-Acetylglutamate 185 C00624 12575 Quinate C00296 Succinate 1110 C00042 15741 Benzoate 240 C00193 17169 Glucuronate 444791 C00191 42717 Malate 92802 519375 Melezitose 6731 C08243 92817 Phe 6140 C00079 17295 Methanamine 6329 C00218 16830 C18:1 16196 C00712 445639 Lys 5962 C00047 18019 Hydrouracil 649 C00429 15901 Tyr 6057 C00082 17895 Di-Galactosylglycerol 656504 C05401 15754 Galactinol 439451 C01235 17505 RI_1008 RI_1022 RI_1086 RI_1113 RI_1122 RI_1126 RI_1135 RI_1153 RI_1157 RI_1166 RI_1180 RI_1239 RI_1241 RI_1279 RI_1282 Citrate_2 Monomethyl Phosphate_2 RI_1463 RI_1463_2 RI_1494 RI_1568 RI_1601 RI_1644 RI_1703 RI_1718 RI_1735 RI_1772 RI_1795 RI_1806 RI_1858 RI_1867 RI_1912 RI_1915 RI_1939 RI_1940 RI_1947 RI_1957 RI_1960 RI_2023 RI_2087 RI_2196 RI_2210 RI_2238 RI_2336 RI_2351 RI_2365 RI_2381 RI_2392 RI_2394 RI_2404 RI_2435 RI_2442 RI_2458 RI_2470 RI_2490 RI_2491 RI_2542 RI_2561 RI_2572 RI_2668 RI_2669 RI_2672 RI_2692 RI_2776 RI_2801 RI_2804 RI_2854 RI_2863 RI_2866 RI_2882 RI_2898 RI_2939 RI_2955 RI_2956 RI_2974 RI_2979 RI_3011 RI_3012 RI_3227 RI_3292 RI_3293 RI_3434 RI_3449 RI_3584 RI_959 RI_967 RI_968 RI_968_2 RI_973 RI_980 RI_984 RI_989 RI_992 RI_997 METABOLITES_END #END