#METABOLOMICS WORKBENCH tcavallo_20161229_082410 DATATRACK_ID:805 STUDY_ID:ST000545 ANALYSIS_ID:AN000829 PROJECT_ID:PR000399 VERSION 1 CREATED_ON January 31, 2017, 11:49 am #PROJECT PR:PROJECT_TITLE CHEAR Plasma Reference Material Proficiency Test Biocrates PR:PROJECT_TYPE CHEAR-UT-1 PR:PROJECT_SUMMARY CHEAR Reference Material Plasma was provided by Emory University. The material PR:PROJECT_SUMMARY was prepared and analyzed by way of LC-MS and Biocrates workflow employed by the PR:PROJECT_SUMMARY Eastern Regional Metabolomics Resource Core (protocols available in metabolomics PR:PROJECT_SUMMARY workbench). Six samples were injected of the sample reference material prepared PR:PROJECT_SUMMARY in replicate. PR:INSTITUTE RTI International PR:DEPARTMENT Discovery-Sciences-Technology (DST) PR:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core (UARC) PR:LAST_NAME Fennell PR:FIRST_NAME Timothy PR:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 PR:EMAIL fennell@rti.org PR:PHONE 919-485-2781 #STUDY ST:STUDY_TITLE CHEAR Plasma Reference Material Proficiency Test Biocrates ST:STUDY_TYPE Metabolomics ST:STUDY_SUMMARY CHEAR Reference Material Plasma was provided by Emory University. The material ST:STUDY_SUMMARY was prepared and analyzed by way of LC-MS and Biocrates workflow employed by the ST:STUDY_SUMMARY Eastern Regional Metabolomics Resource Core (protocols available in metabolomics ST:STUDY_SUMMARY workbench). Six samples were injected of the sample reference material prepared ST:STUDY_SUMMARY in replicate. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core ST:LAST_NAME Fennell ST:FIRST_NAME Timothy ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL fennell@rti.org ST:PHONE 919-485-2781 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - PP_A_09_1 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1001; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_94_0_1_1_00_1010986041.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_94_1_1_1_00_1010986041.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_94_0_1_1_00_1010986041.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_2 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1002; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_11_0_1_1_00_1010986055.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_11_1_1_1_00_1010986055.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_11_0_1_1_00_1010986055.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_3 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1003; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_23_0_1_1_00_1010986060.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_23_1_1_1_00_1010986060.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_23_0_1_1_00_1010986060.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_4 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1004; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_35_0_1_1_00_1010986074.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_35_1_1_1_00_1010986074.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_35_0_1_1_00_1010986074.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_5 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1005; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_47_0_1_1_00_1010986089.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_47_1_1_1_00_1010986089.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_47_0_1_1_00_1010986089.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_6 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1006; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_59_0_1_1_00_1010986093.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_59_1_1_1_00_1010986093.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_59_0_1_1_00_1010986093.wiff SUBJECT_SAMPLE_FACTORS - PBS_01 Sample Type:Control CHEAR ID=PBS; Aliquot ID=1; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_13_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_13_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_13_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_02 Sample Type:Control CHEAR ID=PBS; Aliquot ID=2; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_25_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_25_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_25_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_03 Sample Type:Control CHEAR ID=PBS; Aliquot ID=3; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_37_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_37_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_37_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal1 Sample Type:Control CHEAR ID=Standards; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_49_0_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_49_1_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_49_0_1_1_02_20000611.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal2 Sample Type:Control CHEAR ID=Standards; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_61_0_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_61_1_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_61_0_1_1_13_20000612.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal3 Sample Type:Control CHEAR ID=Standards; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_73_0_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_73_1_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_73_0_1_1_14_20000613.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal4 Sample Type:Control CHEAR ID=Standards; Aliquot ID=4; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_85_0_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_85_1_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_85_0_1_1_15_20000614.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal5 Sample Type:Control CHEAR ID=Standards; Aliquot ID=5; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_02_0_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_02_1_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_02_0_1_1_16_20000615.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal6 Sample Type:Control CHEAR ID=Standards; Aliquot ID=6; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_14_0_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_14_1_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_14_0_1_1_17_20000616.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal7 Sample Type:Control CHEAR ID=Standards; Aliquot ID=7; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_26_0_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_26_1_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_26_0_1_1_18_20000617.wiff SUBJECT_SAMPLE_FACTORS - p180 QC1 Sample Type:Control CHEAR ID=Standards; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_38_0_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_38_1_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_38_0_1_1_03_721029.wiff SUBJECT_SAMPLE_FACTORS - p180 QC2 Sample Type:Control CHEAR ID=Standards; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_50_0_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_50_1_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_50_0_1_1_04_721046.wiff SUBJECT_SAMPLE_FACTORS - p180 QC3 Sample Type:Control CHEAR ID=Standards; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_62_0_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_62_1_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_62_0_1_1_05_721050.wiff #COLLECTION CO:COLLECTION_SUMMARY CHEAR Reference Material Plasma was provided by Emory University. #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Parent Aliquots were quickly prepared in the 4°C room using the Drummond pipet SP:SAMPLEPREP_SUMMARY aid and serological pipet. 40 mL plasma were transferred to 50 mL tubes in 4°C SP:SAMPLEPREP_SUMMARY room and capped immediately and placed on ice. If needed, the bulk plasma was SP:SAMPLEPREP_SUMMARY mixed in between aliquots. The parent aliquots were labeled appropriately. SP:SAMPLEPREP_SUMMARY Sub-Aliquots were prepared on ice at the bench. The parent aliquots were mixed SP:SAMPLEPREP_SUMMARY by inverting the tube thoroughly before and in between aliquots as needed. 1 mL SP:SAMPLEPREP_SUMMARY plasma was transferred to cryovials and capped immediately and stored on ice SP:SAMPLEPREP_SUMMARY until sample splitting was competed. The sub aliquots were labeled SP:SAMPLEPREP_SUMMARY appropriately. Sub-aliquots were stored at -80°C. Plasma Aliquots for LCMS SP:SAMPLEPREP_SUMMARY platforms: Used sub-aliquot “PP_A_09” to prepare aliquots for various LCMS SP:SAMPLEPREP_SUMMARY platforms. Allowed sub-aliquot to thaw on ice for 30 – 60 min. Vortexed SP:SAMPLEPREP_SUMMARY aliquot briefly on vortexer, centrifuged at 4 °C for 2 minutes at 16,000 rcf. SP:SAMPLEPREP_SUMMARY Aliquoted out 6 tubes for Biocrates from “PP_A_09”. Aliquots were stored at SP:SAMPLEPREP_SUMMARY -80 °C until analysis. Sample preparation for Biocrates Plate: CHEAR plasma SP:SAMPLEPREP_SUMMARY samples were thawed on ice for 30–60 min. All samples were vortexed on a SP:SAMPLEPREP_SUMMARY multi-tube vortexer for 4 mins at 5,000 rpm and centrifuged at 4 °C for 5 SP:SAMPLEPREP_SUMMARY minutes at 16,000 rcf before loading on the p180 plate. The samples were then SP:SAMPLEPREP_SUMMARY placed on ice in the analysis order for sample loading on the p180 Biocrates SP:SAMPLEPREP_SUMMARY plate. Biocrates Plate Preparation: A Biocrates p180 kit was prepared SP:SAMPLEPREP_SUMMARY following the AbsoluteIDQ™ p180 Kit metabolomics procedure. Briefly, an SP:SAMPLEPREP_SUMMARY internal standard mix was added to 95 of the 96 wells. Next, zero samples, QC SP:SAMPLEPREP_SUMMARY standards and calibration standards were added to their corresponding wells. The SP:SAMPLEPREP_SUMMARY samples (20 µL) were then added to the appropriate wells and dried for 30 SP:SAMPLEPREP_SUMMARY minutes under nitrogen flow. The plate was derivatized using a 5% SP:SAMPLEPREP_SUMMARY phenylisothiocyanate (PITC) solution in (1:1:1) ethanol:pyridine:water and, SP:SAMPLEPREP_SUMMARY then, incubated for 20 minutes followed by a drying step under nitrogen flow. An SP:SAMPLEPREP_SUMMARY extraction solvent (5 mM ammonium acetate in methanol) was added to all wells. SP:SAMPLEPREP_SUMMARY The plate was then shaken and centrifuged. After centrifugation, 150 µL was SP:SAMPLEPREP_SUMMARY removed and transferred to a second 96-well plate (LCMS plate). This second SP:SAMPLEPREP_SUMMARY plate was diluted with 150 µL of HPLC grade water for a subsequent LCMS (MRM SP:SAMPLEPREP_SUMMARY analysis) for measuring amino acids and biogenic amines. All wells in the SP:SAMPLEPREP_SUMMARY original plate were diluted with 400 µL of flow injection analysis (FIA) SP:SAMPLEPREP_SUMMARY Running Solvent for a FIA-MS (MRM analysis) for measuring lipids, SP:SAMPLEPREP_SUMMARY acylcarnitines, and hexose. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1100 CH:COLUMN_NAME Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um) CH:FLOW_RATE 0.5mL/min CH:COLUMN_TEMPERATURE 50 degrees C CH:SOLVENT_A Water with 0.2% formic acid CH:SOLVENT_B Acetonitrile with 0.2% formic acid CH:COLUMN_PRESSURE 30-120 bar CH:SAMPLE_INJECTION 10uL CH:ANALYTICAL_TIME 9.5 minutes CH:TARGET_SAMPLE_TEMPERATURE 10 degrees C CH:SAMPLE_LOOP_SIZE 100uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:COLLISION_GAS Medium MS:ION_SPRAY_VOLTAGE 5500 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS um MS_METABOLITE_DATA_START Samples PP_A_09_1 p180 QC1 PP_A_09_5 p180 Cal1 PP_A_09_3 p180 Cal7 p180 QC2 PP_A_09_4 PP_A_09_6 PBS_01 p180 Cal4 PP_A_09_2 p180 Cal5 PBS_02 p180 Cal2 PBS_03 p180 QC3 p180 Cal3 p180 Cal6 Factors Sample Type:Replicate Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Ala 375 254 355 17.2 380 1550 616 372 390 371 385 763 41.6 1140 236 1280 Arg 83 76.8 101 2.68 99 358 180 85.5 95 121 86.5 189 9.41 290 71.6 314 Asn 18.1 22.9 16.7 2.24 16.3 362 142 14.7 15.5 102 14.9 214 11.2 277 71.7 302 Asp 12.4 11.2 9.75 3.94 12.5 394 130 11 12.7 102 11.7 183 9.64 289 65.1 307 Cit 14.5 10.6 51.5 6.39 52 533 224 53.5 25.1 109 23.9 111 3.08 357 85.7 216 Gln 300 418 348 18 347 1600 656 321 339 394 315 735 37 938 249 1230 Glu 190 116 169 6.77 190 709 349 156 198 195 195 446 19.9 578 132 622 Gly 222 263 254 20.4 274 1930 844 197 264 493 233 885 43.4 1270 353 1600 His 64.5 65.5 74 3.4 78 358 172 64 73 111 75 185 8.96 259 69.8 329 Ile 64 45.5 69 3.41 72 375 161 62.5 66.5 104 66.5 187 9.72 258 69 318 Leu 126 90.9 136 4.01 138 380 193 124 131 102 133 193 8.74 294 67.8 309 Lys 167 184 184 5.53 191 679 360 180 180 228 171 356 16.5 487 161 685 Met 27.3 17 28.3 3.05 32 352 135 24 26.3 117 31 222 7.85 250 74 289 Orn 64 55.8 72 3.05 79 333 169 73.5 72.5 114 64 178 8.67 251 74.1 354 Phe 52.5 45.7 60.5 2.79 61.5 379 160 57 58 119 55.5 189 9.38 253 72.3 293 Pro 185 206 200 4.48 212 770 375 185 209 230 199 395 20.6 498 148 561 Ser 87 81.2 98.5 4.57 102 377 149 96 95 96.7 96.5 191 0.33 8.26 0.8 234 66.2 321 Thr 128 113 128 4.78 138 405 181 131 125 89.4 133 194 9.2 283 62.3 300 Trp 45.8 41.5 47 2.55 48.2 364 151 43 52 115 48.6 199 8.78 268 78.1 298 Tyr 61.5 53.9 63 3.21 70 367 164 55 60 103 64 194 9.02 255 74.8 314 Val 186 157 202 7.67 209 786 358 184 200 194 199 376 19.2 484 136 612 Ac-Orn 0.65 2.05 0.695 0.611 0.77 41.1 10.6 0.66 0.82 0.11 7.99 0.635 14.9 0.15 0.903 0.12 21.9 5.62 35.5 ADMA 0.301 0.193 0.27 0.159 0.243 19.9 6.52 0.274 0.349 4.83 0.359 9.69 0.515 12.9 3.58 14.6 alpha-AAA 0.525 1.97 0.68 1 0.575 83.2 21.1 0.675 0.555 18.3 0.57 30.3 1.78 41.3 13.1 65.4 c4-OH-Pro 0.216 4.73 0.04 0.911 0.191 85.9 24.5 0.04 0.08 0.01 18.9 37.6 0.03 1.88 0.03 52.1 12.7 55.1 Carnosine 0.549 0.343 37.7 11.5 11.2 18.3 0.873 22.7 7.17 30.9 Creatinine 64 65.2 63.5 7.54 64.5 755 311 62.5 64 205 64 400 19.9 600 125 617 DOPA 1.63 0.301 38.5 10.5 10.8 18.5 1.06 30.4 6.76 30.6 Dopamine 2.38 0.673 76.6 17.7 20.8 41.4 2.03 49.8 13 58.4 Histamine 2.18 0.577 74.7 22.6 21.8 38.8 1.93 38.7 14.5 60.7 Kynurenine 1.2 1.75 1.23 0.681 1.42 78 30.5 1.18 1.19 20.3 1.18 38.7 1.96 56.7 13.9 59.4 Met-SO 0.43 0.196 0.45 0.544 0.74 79.7 15.2 0.353 0.29 20.1 0.59 35.7 2.08 28.9 15.3 59.6 Nitro-Tyr 1.96 0.755 78.7 27.6 18.7 37.4 1.96 46.1 13.8 61.6 PEA 0.197 0.107 8.86 2.46 1.54 3.64 0.241 5.79 0.948 5.97 Putrescine 0.127 0.071 7.32 2.41 2.17 4.03 0.202 6 1.22 6.28 SDMA 0.61 1.02 0.484 1.01 0.458 78 3.35 0.565 0.442 16.4 0.62 40.6 1.85 6.63 12 63.1 Serotonin 0.18 0.08 8.27 2.39 1.9 3.47 0.201 5.79 1.34 6.04 Spermidine 0.06 0.651 0.06 0.162 18.5 6.05 0.06 0.06 0.02 5.1 0.07 9.86 0.525 0.02 14 3.29 15.8 Spermine 0.03 0.629 0.03 0.179 0.03 18.5 6.35 0.03 0.03 0.04 5.49 0.03 9.45 0.03 0.468 0.08 14.7 3.3 15.8 t4-OH-Pro 11.9 12.1 15.9 0.794 15.1 88.1 30.4 13.8 14.1 0.09 20.9 12.2 35.6 0.09 2.22 0.09 50.7 11.7 53.8 Taurine 39.7 37.5 41.3 1.45 40.3 178 87 37.9 39 55.3 39.2 96.3 5.03 145 34.4 162 total DMA 0.615 0.9 0.53 1.06 0.525 102 6.62 0.525 0.6 22.1 0.61 44.5 2.43 12.3 16.9 77.2 (Leu+Glu)/Gln 1.05 0.495 0.874 0.599 0.947 0.681 0.826 0.872 0.972 NA 0.754 1.04 0.869 NA 0.774 NA 0.93 0.802 0.757 AAA 160 141 170 8.55 180 1110 475 155 170 337 168 582 27.2 776 225 905 ADMA / Arg 0.004 0.003 0.003 0.059 0.002 0.056 0.036 0.003 0.004 NA 0.04 0.004 0.051 NA 0.055 NA 0.044 0.05 0.046 Arg/(Arg+Orn) 0.565 0.579 0.583 0.468 0.556 0.518 0.516 0.538 0.567 NA 0.515 0.575 0.515 NA 0.52 NA 0.536 0.491 0.47 BCAA 376 293 406 15.1 419 1541 712 370 398 400 398 756 37.7 1036 273 1239 Cit / Arg 0.175 0.138 0.512 2.38 0.525 1.49 1.24 0.626 0.264 NA 0.901 0.276 0.587 NA 0.327 NA 1.23 1.2 0.688 Cit / Orn 0.227 0.19 0.715 2.1 0.658 1.6 1.33 0.728 0.346 NA 0.956 0.373 0.624 NA 0.355 NA 1.42 1.16 0.61 DOPA/Tyr 0.03 0.094 0.105 0.064 NA 0.105 0.095 NA 0.118 NA 0.119 0.09 0.097 Essential AA 796 695 853 33.8 889 3720 1699 805 838 1068 837 1916 89.4 2577 721 3104 Fisher ratio 2.35 2.08 2.38 1.76 2.33 1.39 1.5 2.39 2.34 NA 1.19 2.37 1.3 NA 1.39 NA 1.34 1.21 1.37 Glu/Gln 0.633 0.278 0.484 0.376 0.548 0.443 0.532 0.486 0.585 NA 0.495 0.617 0.607 NA 0.538 NA 0.616 0.53 0.506 Glucogenic AA 684 598 708 42.2 756 3857 1609 665 749 961 715 1839 0.33 93.3 0.8 2644 655 3201 GlucogenicRTI 1684 1623 1780 91 1872 9188 3934 1645 1843 2416 1766 4599 0.33 228 0.8 6248 1603 7438 Glutaminolysis 1.92 0.912 1.53 1.55 1.68 1.66 1.67 1.68 1.77 NA 1.7 1.88 1.89 NA 1.92 NA 2.14 1.74 1.8 Gly / Arg 2.67 3.42 2.53 7.61 2.77 5.39 4.69 2.3 2.78 NA 4.07 2.69 4.68 NA 4.61 NA 4.38 4.93 5.1 Gly / Gln 0.741 0.629 0.73 1.13 0.791 1.21 1.29 0.614 0.78 NA 1.25 0.74 1.2 NA 1.17 NA 1.35 1.42 1.3 Gly / His 3.44 4.02 3.43 6 3.51 5.39 4.91 3.08 3.62 NA 4.44 3.11 4.78 NA 4.84 NA 4.9 5.06 4.86 Gly / Ser 2.55 3.24 2.58 4.46 2.69 5.12 5.66 2.05 2.78 NA 5.1 2.41 4.63 5.25 5.43 5.33 4.98 Gylcolysis 684 598 708 42.2 756 3857 1609 665 749 961 715 1839 0.33 93.3 0.8 2644 655 3201 Kynurenine / Trp 0.026 0.042 0.026 0.267 0.029 0.214 0.202 0.027 0.023 NA 0.177 0.024 0.194 NA 0.223 NA 0.212 0.178 0.199 Met-SO / Met 0.016 0.012 0.016 0.178 0.023 0.226 0.113 0.015 0.01 NA 0.172 0.019 0.161 NA 0.265 NA 0.116 0.207 0.206 Non essential AA 1675 1635 1811 96.3 1911 9641 4170 1684 1848 2542 1763 4669 0.33 231 0.8 6636 1697 7750 Orn / Arg 0.771 0.727 0.716 1.14 0.798 0.93 0.939 0.86 0.763 NA 0.942 0.74 0.942 NA 0.921 NA 0.866 1.03 1.13 Orn / Ser 0.736 0.687 0.731 0.667 0.775 0.883 1.13 0.766 0.763 NA 1.18 0.663 0.932 1.05 1.07 1.12 1.1 Putrescine / Orn 0.002 0.023 0.022 0.014 NA 0.019 0.023 NA 0.023 NA 0.024 0.016 0.018 SDMA / Arg 0.007 0.013 0.005 0.377 0.005 0.218 0.019 0.007 0.005 NA 0.136 0.007 0.215 NA 0.197 NA 0.023 0.168 0.201 Serotonin / Trp 0.004 0.031 0.023 0.016 NA 0.017 0.017 NA 0.023 NA 0.022 0.017 0.02 Spermidine / Putrescine 5.13 2.28 2.53 2.51 2.35 2.45 NA 2.6 2.33 2.7 2.52 Spermine / Spermidine 0.5 0.966 0.45 1.1 0.49 1 1.05 0.52 0.5 2.28 1.08 0.47 0.958 0.891 3.25 1.05 1 1 Thr / Ser 1.47 1.39 1.29 1.05 1.35 1.07 1.21 1.36 1.32 NA 0.925 1.38 1.02 1.11 1.21 0.941 0.935 Total AA 2471 2330 2664 130 2799 13361 5869 2489 2686 3610 2599 6585 0.33 320 0.8 9213 2418 10854 Total DMA / Arg 0.011 0.016 0.007 0.436 0.007 0.273 0.055 0.01 0.008 NA 0.175 0.011 0.266 NA 0.251 NA 0.067 0.218 0.247 Tyr / Phe 1.17 1.18 1.04 1.15 1.14 0.968 1.03 0.965 1.03 NA 0.866 1.15 1.03 NA 0.962 NA 1.01 1.03 1.07 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Ala Arg Asn Asp Cit Gln Glu Gly His Ile Leu Lys Met Orn Phe Pro Ser Thr Trp Tyr Val Ac-Orn ADMA alpha-AAA c4-OH-Pro Carnosine Creatinine DOPA Dopamine Histamine Kynurenine Met-SO Nitro-Tyr PEA Putrescine SDMA Serotonin Spermidine Spermine t4-OH-Pro Taurine total DMA (Leu+Glu)/Gln AAA ADMA / Arg Arg/(Arg+Orn) BCAA Cit / Arg Cit / Orn DOPA/Tyr Essential AA Fisher ratio Glu/Gln Glucogenic AA GlucogenicRTI Glutaminolysis Gly / Arg Gly / Gln Gly / His Gly / Ser Gylcolysis Kynurenine / Trp Met-SO / Met Non essential AA Orn / Arg Orn / Ser Putrescine / Orn SDMA / Arg Serotonin / Trp Spermidine / Putrescine Spermine / Spermidine Thr / Ser Total AA Total DMA / Arg Tyr / Phe METABOLITES_END #END