#METABOLOMICS WORKBENCH ee_almlab_20200320_145131 DATATRACK_ID:1947 STUDY_ID:ST001357 ANALYSIS_ID:AN002260 PROJECT_ID:PR000927 VERSION 1 CREATED_ON April 10, 2020, 1:25 pm #PROJECT PR:PROJECT_TITLE Longitudinal wastewater sampling and untargeted metabolomics of three buildings PR:PROJECT_SUMMARY Analyze the temporal dynamics of metabolites and assess the necessary temporal PR:PROJECT_SUMMARY resolution of sampling to understand small, single building communities for PR:PROJECT_SUMMARY target public health monitoring. PR:INSTITUTE Massachusetts Institute of Technology PR:LAST_NAME Ethan PR:FIRST_NAME Evans PR:ADDRESS 77 Massachusetts Ave, Cambridge, MA, 02139, USA PR:EMAIL eevans@mit.edu PR:PHONE 617-253-2726 #STUDY ST:STUDY_TITLE Longitudinal wastewater sampling and untargeted metabolomics of three buildings ST:STUDY_SUMMARY Direct sampling of building wastewater has the potential to enable "precision ST:STUDY_SUMMARY public health" observations and interventions. Temporal sampling offers ST:STUDY_SUMMARY additional dynamic information that can be used to increase the informational ST:STUDY_SUMMARY content of individual metabolic “features”, but few studies have focused on ST:STUDY_SUMMARY high-resolution sampling. Here, we sampled three spatially close buildings, ST:STUDY_SUMMARY revealing individual metabolomics features, retention time (rt) and ST:STUDY_SUMMARY mass-to-charge ratio (mz) pairs, that often possess similar stationary ST:STUDY_SUMMARY statistical properties, as expected from aggregate sampling. However, the ST:STUDY_SUMMARY temporal profiles of features—providing orthogonal information to ST:STUDY_SUMMARY physicochemical properties—illustrate that many possess different feature ST:STUDY_SUMMARY temporal dynamics (fTDs) across buildings, with large and unpredictable single ST:STUDY_SUMMARY day deviations from the mean. Internal to a building, numerous and seemingly ST:STUDY_SUMMARY unrelated features, with mz and rt differences up to hundreds of Daltons and ST:STUDY_SUMMARY seconds, display highly correlated fTDs, suggesting non-obvious feature ST:STUDY_SUMMARY relationships. Data-driven building classification achieves high sensitivity and ST:STUDY_SUMMARY specificity, and extracts building-identifying features found to possess unique ST:STUDY_SUMMARY dynamics. Analysis of fTDs from many short-duration samples allows for tailored ST:STUDY_SUMMARY community monitoring with applicability in public health studies. ST:INSTITUTE Massachusetts Institute of Technology ST:LAST_NAME ethan ST:FIRST_NAME evans ST:ADDRESS 77 Massachusetts Ave, Cambridge, MA, 02139, USA ST:EMAIL eevans@mit.edu ST:PHONE 617-253-2726 #SUBJECT SU:SUBJECT_TYPE Other SU:SUBJECT_SPECIES Wastewater #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_01 Sample type:MQ Blank pos (HSST3#5, probe 3, 07.27.18) RAW_FILE_NAME=mtab_alm_UW_072718_01.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_02 Sample type:MQ Blank neg (batch 1) RAW_FILE_NAME=mtab_alm_UW_072718_02.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_03 Sample type:alm mix in MQ pos RAW_FILE_NAME=mtab_alm_UW_072718_03.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_04 Sample type:alm mix in MQ neg RAW_FILE_NAME=mtab_alm_UW_072718_04.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_05 Sample type:UW pooled pos condition RAW_FILE_NAME=mtab_alm_UW_072718_05.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_06 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_06.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_07 Sample type:alm mix in MQ pos (new vial) RAW_FILE_NAME=mtab_alm_UW_072718_07.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_08 Sample type:alm mix in MQ neg RAW_FILE_NAME=mtab_alm_UW_072718_08.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_09 Sample type:alm mix in MQ pos RAW_FILE_NAME=mtab_alm_UW_072718_09.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_10 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_10.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_11 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_11.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_12 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_12.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_13 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_13.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_14 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_14.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_15 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_15.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_16 Sample type:UW D20B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_16.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_17 Sample type:UW O4B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_17.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_18 Sample type:UW O2B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_18.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_19 Sample type:UW D6B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_19.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_20 Sample type:UW O4B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_20.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_21 Sample type:UW N4B89 neg RAW_FILE_NAME=mtab_alm_UW_072718_21.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_22 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_22.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_23 Sample type:UW D6B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_23.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_24 Sample type:UW N8B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_24.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_25 Sample type:UW O5B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_25.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_26 Sample type:UW N4B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_26.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_27 Sample type:UW O4B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_27.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_28 Sample type:UW D20B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_28.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_29 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_29.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_30 Sample type:UW O5B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_30.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_31 Sample type:UW O6B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_31.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_32 Sample type:UW O24B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_32.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_33 Sample type:UW N11B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_33.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_34 Sample type:UW N22B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_34.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_35 Sample type:UW D16B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_35.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_36 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_36.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_37 Sample type:UW N4B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_37.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_38 Sample type:UW O14B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_38.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_39 Sample type:UW D2B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_39.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_40 Sample type:UW O20B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_40.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_41 Sample type:UW N22B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_41.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_42 Sample type:UW D60B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_42.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_43 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_43.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_44 Sample type:UW O19B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_44.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_45 Sample type:UW N4B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_45.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_46 Sample type:UW O5B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_46.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_47 Sample type:UW O19B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_47.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_48 Sample type:UW O11B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_48.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_49 Sample type:UW D16B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_49.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_50 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_50.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_51 Sample type:UW O23B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_51.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_52 Sample type:UW N4B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_52.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_53 Sample type:UW O25B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_53.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_54 Sample type:UW N15B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_54.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_55 Sample type:UW O18B84 CTL neg RAW_FILE_NAME=mtab_alm_UW_072718_55.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_56 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_56.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_57 Sample type:UW O21B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_57.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_58 Sample type:UW D13B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_58.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_59 Sample type:UW O14B61 CTL neg RAW_FILE_NAME=mtab_alm_UW_072718_59.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_60 Sample type:UW O11B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_60.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_61 Sample type:UW O13B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_61.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_62 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_62.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_63 Sample type:UW D9B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_63.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_64 Sample type:UW O4B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_64.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_65 Sample type:UW N11B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_65.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_66 Sample type:UW D2B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_66.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_67 Sample type:UW O16B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_67.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_68 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_68.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_69 Sample type:UW O23B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_69.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_70 Sample type:UW O13B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_70.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_71 Sample type:UW O20B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_71.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_72 Sample type:UW O11B84-NO-CEN neg RAW_FILE_NAME=mtab_alm_UW_072718_72.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_73 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_73.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_74 Sample type:UW pooled with spike neg RAW_FILE_NAME=mtab_alm_UW_072718_74.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_75 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_75.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_76 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_76.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_77 Sample type:MQ Blank neg (batch 2, 07.30.18) RAW_FILE_NAME=mtab_alm_UW_072718_77.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_78 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_78.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_79 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_79.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_80 Sample type:alm mix in MQ pos RAW_FILE_NAME=mtab_alm_UW_072718_80.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_81 Sample type:alm mix in MQ neg RAW_FILE_NAME=mtab_alm_UW_072718_81.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_82 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_82.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_83 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_83.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_84 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_84.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_85 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_85.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_86 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_86.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_87 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_87.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_88 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_88.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_89 Sample type:UW O11B7-CTL neg RAW_FILE_NAME=mtab_alm_UW_072718_89.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_90 Sample type:UW D2B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_90.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_91 Sample type:UW N4B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_91.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_92 Sample type:UW N8B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_92.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_93 Sample type:UW O6B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_93.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_94 Sample type:UW O20B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_94.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_95 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_95.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_96 Sample type:UW O3B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_96.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_97 Sample type:UW O20B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_97.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_98 Sample type:UW D2B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_98.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_99 Sample type:UW O12B61neg RAW_FILE_NAME=mtab_alm_UW_072718_99.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_100 Sample type:UW D2B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_100.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_101 Sample type:UW D20B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_101.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_102 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_102.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_103 Sample type:UW O18B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_103.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_104 Sample type:UW N15B61-EIA neg RAW_FILE_NAME=mtab_alm_UW_072718_104.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_105 Sample type:UW O21B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_105.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_106 Sample type:UW O14B7-CTL neg RAW_FILE_NAME=mtab_alm_UW_072718_106.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_107 Sample type:UW N18B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_107.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_108 Sample type:UW O18B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_108.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_109 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_109.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_110 Sample type:UW O24B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_110.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_111 Sample type:UW O14B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_111.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_112 Sample type:UW O11B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_112.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_113 Sample type:UW O21B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_113.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_114 Sample type:UW O18B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_114.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_115 Sample type:UW O18B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_115.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_116 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_116.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_117 Sample type:UW O18B84_2 neg RAW_FILE_NAME=mtab_alm_UW_072718_117.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_118 Sample type:UW D9B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_118.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_119 Sample type:UW O21B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_119.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_120 Sample type:UW D6B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_120.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_121 Sample type:UW O16B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_121.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_122 Sample type:UW O4B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_122.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_123 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_123.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_124 Sample type:UW O11B61-CTL neg RAW_FILE_NAME=mtab_alm_UW_072718_124.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_125 Sample type:UW O6B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_125.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_126 Sample type:UW O18B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_126.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_127 Sample type:UW D13B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_127.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_128 Sample type:UW O23B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_128.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_129 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_129.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_130 Sample type:UW D20B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_130.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_131 Sample type:UW D9B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_131.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_132 Sample type:UW N29B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_132.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_133 Sample type:UW D16B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_133.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_134 Sample type:UW N18B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_134.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_135 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_135.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_136 Sample type:UW N22B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_136.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_137 Sample type:UW O4B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_137.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_138 Sample type:UW O19B7 neg RAW_FILE_NAME=mtab_alm_UW_072718_138.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_139 Sample type:UW O21B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_139.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_140 Sample type:UW O25B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_140.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_141 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_141.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_142 Sample type:UW O3B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_142.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_143 Sample type:UW O21B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_143.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_144 Sample type:UW D13B84 neg RAW_FILE_NAME=mtab_alm_UW_072718_144.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_145 Sample type:UW O3B61 neg RAW_FILE_NAME=mtab_alm_UW_072718_145.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_146 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_146.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_147 Sample type:UW pooled with spike neg RAW_FILE_NAME=mtab_alm_UW_072718_147.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_148 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_148.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_149 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_149.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_150 Sample type:MQ Blank neg (07.31.18 rerun some samples, new aliquot) RAW_FILE_NAME=mtab_alm_UW_072718_150.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_151 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_151.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_152 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_152.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_153 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_153.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_154 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_154.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_155 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_155.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_156 Sample type:UW pooled neg condition RAW_FILE_NAME=mtab_alm_UW_072718_156.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_157 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_157.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_158 Sample type:UW O11B7-CTL neg redo RAW_FILE_NAME=mtab_alm_UW_072718_158.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_159 Sample type:UW N15B61-EIA neg redo RAW_FILE_NAME=mtab_alm_UW_072718_159.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_160 Sample type:UW O14B7-CTL neg redo RAW_FILE_NAME=mtab_alm_UW_072718_160.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_161 Sample type:UW O11B61-CTL neg redo RAW_FILE_NAME=mtab_alm_UW_072718_161.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_162 Sample type:UW O14B61-CTL neg redo RAW_FILE_NAME=mtab_alm_UW_072718_162.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_163 Sample type:UW pooled neg RAW_FILE_NAME=mtab_alm_UW_072718_163.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_164 Sample type:UW pooled with spike neg RAW_FILE_NAME=mtab_alm_UW_072718_164.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_165 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_165.mzML SUBJECT_SAMPLE_FACTORS - mtab_alm_UW_072718_166 Sample type:MQ Blank neg RAW_FILE_NAME=mtab_alm_UW_072718_166.mzML #COLLECTION CO:COLLECTION_SUMMARY Samples were collected from street-level manholes located outside of three CO:COLLECTION_SUMMARY buildings: one multipurpose-use building (Building 7 = building 1), and two CO:COLLECTION_SUMMARY residential buildings (Buildings 61 and 84 = buildings 2 and 3). We used a CO:COLLECTION_SUMMARY commercial peristaltic pump (Boxer) to continuously collect wastewater samples CO:COLLECTION_SUMMARY for 3 hours starting from 9:00 AM for Building 1 and 8:00 AM for Buildings 2 and CO:COLLECTION_SUMMARY 3. The peristaltic pump was programmed to pump wastewater at a rate of 5.55 CO:COLLECTION_SUMMARY mL/min over a 3-hour period into a 1 L polycarbonate bottle (Thermo Scientific) CO:COLLECTION_SUMMARY stored on ice, for a total volume of 1 L of wastewater. CO:SAMPLE_TYPE Wastewater #TREATMENT TR:TREATMENT_SUMMARY 100 mL of each sample were filtered separately through a 0.2 μM PTFE membrane TR:TREATMENT_SUMMARY filter (Millipore) using a glass filtration apparatus (Glassco) to remove TR:TREATMENT_SUMMARY bacteria and debris. All filtration glassware and polycarbonate bottles were TR:TREATMENT_SUMMARY acid washed with hydrochloric acid and autoclaved prior to filtration. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The filtrate from the previous step was collected in amber glass vials, the pH SP:SAMPLEPREP_SUMMARY was adjusted to between 2 and 3, and stored at -80 ࿁C, all in less than 2 SP:SAMPLEPREP_SUMMARY hours post sampling. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Fusion Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Data was collected in negative ionization mode with data-dependent secondary MS:MS_COMMENTS mass spectra (MS/MS) obtained via high-energy collisional dissociation (HCD, MS:MS_COMMENTS mass resolution 15,000 and collision energy of 35 arbitrary units, automatic MS:MS_COMMENTS gain control, AGT, of 5.0e4 and max injection time, IT, of 22 ms). The full MS MS:MS_COMMENTS resolution was 120,000 at 200 mz with an AGT target of 4.0e5 and a maximum IT of MS:MS_COMMENTS 50 ms. The quadrupole isolation width was set at 1.0 m/z. ESI was carried out at MS:MS_COMMENTS a source voltage of 2600 kV for negative ion mode with a capillary temperature MS:MS_COMMENTS of 350 ࿁C, vaporizer temperature of 400 ࿁C, and sheath, auxiliary, and sweep MS:MS_COMMENTS gases at 55, 20, and 1 arbitrary units, respectively. Python 3.6.5 with MS:MS_COMMENTS scikit-learn version 0.19.1 as well as R 3.5.1 were used for processing and MS:MS_COMMENTS analysis. Following data acquisition, all data files were converted to an open MS:MS_COMMENTS source file format (.mzML) via a custom wrapper (msconvert_ee.py) of the program MS:MS_COMMENTS MSConvert in the ProteoWizard suite. All files were then processed as a single MS:MS_COMMENTS batch with a custom python wrapper script (full_ipo_xcms.py) of both IPO and MS:MS_COMMENTS then subsequent XCMS processing. The parameters for XCMS were: CentWave (ppm=10, MS:MS_COMMENTS peakwidth=(5,15), snthresh=(100), prefilter=(4,10000), mzCenterFun=wMean, MS:MS_COMMENTS integrate=2, mzdiff=-0.005, noise=50,000), ObiwarpParam (binsize=0.1, MS:MS_COMMENTS response=1, distFun=cor_opt, gapInit=0.3, gapExtend=2.4, factorDiag=2, MS:MS_COMMENTS factorGap=1), PeakDensityParam (bw=10, minFraction=0.05, minSamples=1, MS:MS_COMMENTS binSize=0.002, maxFeatures=50), mode (negative). In addition to aligning and MS:MS_COMMENTS extracting peak information, this program automatically extracted all MS/MS MS:MS_COMMENTS spectra and saved as a separate .mgf file for use in the metabolite naming MS:MS_COMMENTS pipeline. Mentioned python scripts can be found at: MS:MS_COMMENTS https://github.com/ethanev/Metabolite_lookup MS:MS_RESULTS_FILE ST001357_AN002260_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Seconds #END