#METABOLOMICS WORKBENCH hormel101_20180710_080600_mwtab.txt DATATRACK_ID:1438 STUDY_ID:ST001003 ANALYSIS_ID:AN001644 PROJECT_ID:PR000678 VERSION 1 CREATED_ON July 11, 2018, 4:16 pm #PROJECT PR:PROJECT_TITLE Mayo Pilot and Feasibility: A pilot study of urine metabolomics towards an PR:PROJECT_TITLE outpatient estimate of circadian phase PR:PROJECT_SUMMARY "Although the effectiveness of several therapeutic interventions depend PR:PROJECT_SUMMARY critically on their timing with respect to circadian phase, including the timing PR:PROJECT_SUMMARY of light therapy for circadian rhythm sleep disorders, medications for high PR:PROJECT_SUMMARY blood pressure, and chemotherapy treatments for cancer, no clinical test is PR:PROJECT_SUMMARY available to reliably measure circadian phase rapidly, inexpensively, and PR:PROJECT_SUMMARY non-invasively. This project will therefore provide the essential first steps PR:PROJECT_SUMMARY toward the development and validation of a clinical test to estimate circadian PR:PROJECT_SUMMARY phase from a single urine void via the identification of multiple rhythmic PR:PROJECT_SUMMARY metabolites in urine using untargeted metabolomic profiling methods. Current PR:PROJECT_SUMMARY methods to assess circadian phase in urine require serial measurement of a PR:PROJECT_SUMMARY single compound (e.g., 6-sulphatoxymelatonin, the urinary metabolite of PR:PROJECT_SUMMARY melatonin) over a 24- to 48-hour sampling window. Our approach proposes to PR:PROJECT_SUMMARY assess many compounds in one sample to estimate circadian phase, based on the PR:PROJECT_SUMMARY phase relationships across multiple parameters, an approach that is supported by PR:PROJECT_SUMMARY our theoretical modeling framework. Using the untargeted metabolomics profiling PR:PROJECT_SUMMARY services offered by the Mayo Clinic Metabolomics Resource Core, we will examine PR:PROJECT_SUMMARY the 48-hour profiles of ~300 metabolites identified from urine samples collected PR:PROJECT_SUMMARY in a randomly selected pilot sample of 12 healthy young volunteers (from >200 PR:PROJECT_SUMMARY subjects) studied on an inpatient laboratory protocol that included both an PR:PROJECT_SUMMARY ambulatory condition (i.e., habitual sleep-wake times under ordinary room light) PR:PROJECT_SUMMARY and a constant routine procedure, the gold standard method for assessing PR:PROJECT_SUMMARY circadian rhythms (i.e., 50-hour period during which subjects remain awake in a PR:PROJECT_SUMMARY semi-recumbent posture in bed under dim light with equicaloric snacks served PR:PROJECT_SUMMARY hourly). Cosinor analysis will be employed to determine which identified PR:PROJECT_SUMMARY metabolites exhibit circadian rhythmicity, and comparisons between ambulatory PR:PROJECT_SUMMARY and constantroutine conditions will further identify which metabolites are PR:PROJECT_SUMMARY influenced by external factors such as sleep, meal timing, light, and posture. PR:PROJECT_SUMMARY Finally, we will employ our theoretical modeling framework to estimate circadian PR:PROJECT_SUMMARY phase from a single urine void using the concentration ratios of multiple PR:PROJECT_SUMMARY metabolites that exhibit reliable and robust circadian rhythmicity. The accuracy PR:PROJECT_SUMMARY of estimated circadian phase will be determined by comparison to actual PR:PROJECT_SUMMARY circadian phase as defined by the peak of the 6-sulphatoxymelatonin rhythm. Once PR:PROJECT_SUMMARY this approach has been established in a pilot set of subjects, future studies PR:PROJECT_SUMMARY will focus on validation and testing of this approach in other data from our PR:PROJECT_SUMMARY repository, including healthy young volunteers who have undergone rapid phase PR:PROJECT_SUMMARY shift due to changes in sleep-wake schedule (i.e., simulated shift work) or in PR:PROJECT_SUMMARY response to bright light exposure; patients with insomnia, who exhibit an 8-hour PR:PROJECT_SUMMARY range in circadian phase; and blind participants without light perception, who PR:PROJECT_SUMMARY exhibit non-entrained rhythms. Future studies will also test the efficacy of PR:PROJECT_SUMMARY this method to a priori estimate circadian phase in patient populations that may PR:PROJECT_SUMMARY benefit from improvements in circadian timing of treatment. The current proposal PR:PROJECT_SUMMARY therefore represents the first essential step in developing a tool that can PR:PROJECT_SUMMARY revolutionize medicine by adding an accurate measure of internal time – PR:PROJECT_SUMMARY circadian medicine – into standard clinical practice. PR:INSTITUTE Mayo Clinic PR:LAST_NAME Hilaire PR:FIRST_NAME Melissa PR:ADDRESS 221 Longwood Avenue, Suite BL438 Boston, Massachusetts 02115 PR:EMAIL msthilaire@rics.bwh.harvard.edu PR:PHONE 617-732-4013 #STUDY ST:STUDY_TITLE A pilot study of urine metabolomics in a female subject towards an outpatient ST:STUDY_TITLE estimate of circadian phase ST:STUDY_SUMMARY Serial urine samples were collected at each void (approximately every 3 hours) ST:STUDY_SUMMARY from subjects during a 6-day inpatient protocol. The total volume of each sample ST:STUDY_SUMMARY was measured, and then 5 mL was aliquoted into a 7 mL tube and delivered on ice ST:STUDY_SUMMARY to the processing lab, where the samples were then stored at -80 degrees. At the ST:STUDY_SUMMARY end of the study, samples were transported (~2 blocks) from the processing lab ST:STUDY_SUMMARY to our -80 freezer for storage. The samples being sent represent samples from ST:STUDY_SUMMARY one female subject. This subject spent 6 days in the lab: 3 baseline days where ST:STUDY_SUMMARY the subject slept for 8 hours at night (at habitual times as determined during ST:STUDY_SUMMARY the screening period) and 16 hours of ambulatory wake in ambient light, followed ST:STUDY_SUMMARY by 50 hours of continuous wakefulness in which the subject was kept in a ST:STUDY_SUMMARY semi-recumbent position in bed under dim light and fed hourly isocaloric snacks ST:STUDY_SUMMARY (called a "constant routine"). We are requesting untargeted profiling of 25 ST:STUDY_SUMMARY samples (sample #: 52919-52943) to determine how the concentrations of different ST:STUDY_SUMMARY metabolites vary across the 24-hour period, and specifically to compare this ST:STUDY_SUMMARY circadian variation in each metabolite during a 48-hour ambulatory period versus ST:STUDY_SUMMARY a 48-hour constant routine period. ST:INSTITUTE Mayo Clinic ST:LAST_NAME Hilaire ST:FIRST_NAME Melissa ST:ADDRESS 221 Longwood Avenue, Suite BL438 Boston, Massachusetts 02115 ST:EMAIL msthilaire@rics.bwh.harvard.edu ST:PHONE 617-732-4013 #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 - philic-13oct16-001 Hour:11 | day:day1 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-001 Hour:11 | day:day1 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-001 Hour:11 | day:day1 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-001 Hour:11 | day:day1 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-003 Hour:13 | day:day1 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-003 Hour:13 | day:day1 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-003 Hour:13 | day:day1 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-003 Hour:13 | day:day1 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-005 Hour:16 | day:day1 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-005 Hour:16 | day:day1 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-005 Hour:16 | day:day1 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-005 Hour:16 | day:day1 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-007 Hour:19 | day:day1 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-007 Hour:19 | day:day1 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-007 Hour:19 | day:day1 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-007 Hour:19 | day:day1 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-009 Hour:22 | day:day1 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-009 Hour:22 | day:day1 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-009 Hour:22 | day:day1 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-009 Hour:22 | day:day1 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-011 Hour:8 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-011 Hour:8 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-011 Hour:8 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-011 Hour:8 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-013 Hour:11 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-013 Hour:11 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-013 Hour:11 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-013 Hour:11 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-015 Hour:13 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-015 Hour:13 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-015 Hour:13 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-015 Hour:13 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-017 Hour:16 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-017 Hour:16 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-017 Hour:16 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-017 Hour:16 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-019 Hour:18 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-019 Hour:18 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-019 Hour:18 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-019 Hour:18 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-021 Hour:20 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-021 Hour:20 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-021 Hour:20 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-021 Hour:20 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-023 Hour:22 | day:day2 | Group:Baseline Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-023 Hour:22 | day:day2 | Group:Baseline Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-023 Hour:22 | day:day2 | Group:Baseline Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-023 Hour:22 | day:day2 | Group:Baseline Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-002 Hour:7 | day:day2 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-002 Hour:7 | day:day2 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-002 Hour:7 | day:day2 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-002 Hour:7 | day:day2 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-004 Hour:10 | day:day2 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-004 Hour:10 | day:day2 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-004 Hour:10 | day:day2 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-004 Hour:10 | day:day2 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-006 Hour:13 | day:day2 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-006 Hour:13 | day:day2 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-006 Hour:13 | day:day2 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-006 Hour:13 | day:day2 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-008 Hour:16 | day:day2 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-008 Hour:16 | day:day2 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-008 Hour:16 | day:day2 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-008 Hour:16 | day:day2 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-010 Hour:19 | day:day2 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-010 Hour:19 | day:day2 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-010 Hour:19 | day:day2 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-010 Hour:19 | day:day2 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-012 Hour:22 | day:day2 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-012 Hour:22 | day:day2 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-012 Hour:22 | day:day2 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-012 Hour:22 | day:day2 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-014 Hour:6 | day:day3 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-014 Hour:6 | day:day3 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-014 Hour:6 | day:day3 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-014 Hour:6 | day:day3 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-016 Hour:10 | day:day3 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-016 Hour:10 | day:day3 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-016 Hour:10 | day:day3 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-016 Hour:10 | day:day3 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-018 Hour:13 | day:day3 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-018 Hour:13 | day:day3 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-018 Hour:13 | day:day3 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-018 Hour:13 | day:day3 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-020 Hour:16 | day:day3 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-020 Hour:16 | day:day3 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-020 Hour:16 | day:day3 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-020 Hour:16 | day:day3 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-022 Hour:19 | day:day3 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-022 Hour:19 | day:day3 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-022 Hour:19 | day:day3 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-022 Hour:19 | day:day3 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-024 Hour:- | day:day4 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-024 Hour:- | day:day4 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-024 Hour:- | day:day4 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-024 Hour:- | day:day4 | Group:CR Type=Urine; chromatography=nC18 SUBJECT_SAMPLE_FACTORS - philic-13oct16-025 Hour:7 | day:day4 | Group:CR Type=Urine; chromatography=philic SUBJECT_SAMPLE_FACTORS - nhilic-12oct16-025 Hour:7 | day:day4 | Group:CR Type=Urine; chromatography=nhilic SUBJECT_SAMPLE_FACTORS - pC18-14oct16-025 Hour:7 | day:day4 | Group:CR Type=Urine; chromatography=pC18 SUBJECT_SAMPLE_FACTORS - nC18-18oct16-025 Hour:7 | day:day4 | Group:CR Type=Urine; chromatography=nC18 #COLLECTION CO:COLLECTION_SUMMARY Serial urine samples were collected at each void (approximately every 3 hours) CO:COLLECTION_SUMMARY from subjects during a 6-day inpatient protocol. The total volume of each sample CO:COLLECTION_SUMMARY was measured, and then 5 mL was aliquoted into a 7 mL tube and delivered on ice CO:COLLECTION_SUMMARY to the processing lab, where the samples were then stored at -80 degrees. At the CO:COLLECTION_SUMMARY end of the study, samples were transported (~2 blocks) from the processing lab CO:COLLECTION_SUMMARY to our -80 freezer for storage. CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY This subject (subject code: 3635A) spent 6 days in the lab: 3 baseline days TR:TREATMENT_SUMMARY where the subject slept for 8 hours at night (at habitual times as determined TR:TREATMENT_SUMMARY during the screening period) and 16 hours of ambulatory wake in ambient light, TR:TREATMENT_SUMMARY followed by 50 hours of continuous wakefulness in which the subject was kept in TR:TREATMENT_SUMMARY a semi-recumbent position in bed under dim light and fed hourly isocaloric TR:TREATMENT_SUMMARY snacks (called a "constant routine"). In the study design, baseline and CR are TR:TREATMENT_SUMMARY used to group the 3 day baseline days and constant routine days. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY large scale profiling #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity HSS C18 (150 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST001003_AN001644_Results.txt UNITS:intensity #END