Summary of Study ST002576
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001661. The data can be accessed directly via it's Project DOI: 10.21228/M80Q6D This work is supported by NIH grant, U2C- DK119886. See: https://www.metabolomicsworkbench.org/about/howtocite.php
| Study ID | ST002576 |
| Study Title | Role of environmental toxicants in obesity-related cardiovascular disease: Plasma untargeted LC-HRMS analysis (part 1 of 3) |
| Study Summary | 146 plasma samples were analyzed with untargeted LC-HRMS using HILIC and RP chromatography in negative and positive ionization modes. 1031 metabolites were annotated |
| Institute | Boston University |
| Last Name | Noyan |
| First Name | Gocke |
| Address | Boston University Medical Center |
| Noyan.Gokce@bmc.org | |
| Phone | 617414 1565 |
| Submit Date | 2023-04-09 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzXML |
| Chear Study | Yes |
| Analysis Type Detail | LC-MS |
| Release Date | 2025-08-20 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Project:
| Project ID: | PR001661 |
| Project DOI: | doi: 10.21228/M80Q6D |
| Project Title: | Untargeted analysis of plasma |
| Project Summary: | Untargeted analysis of plasma from lean individuals and obese subjects at the time of bariatric surgery, with some repeat measures. |
| Institute: | Icahn School of Medicine at Mount Sinai |
| Last Name: | Petrick |
| First Name: | Lauren |
| Address: | 1428 Madison Avenue, Atran Building |
| Email: | lauren.petrick@mssm.edu |
| Phone: | 9739976141 |
| Funding Source: | Support was provided by the Human Health Exposure Analysis Resource Coordinating Center: Westat, Inc.: O’Brien B (U24 ES026539), and the Human Health Exposure Analysis Data Center: Icahn School of Medicine at Mount Sinai: Teitelbaum S (U2CES026555) |
Subject:
| Subject ID: | SU003541 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
| Species Group: | Mammals |
Factors:
Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)
| mb_sample_id | local_sample_id | Sample type |
|---|---|---|
| SA376476 | Water_blank_01_2 | Blank_H2O |
| SA376477 | Water_blank_02_6 | Blank_H2O |
| SA376478 | Water_blank_02_5 | Blank_H2O |
| SA376479 | Water_blank_02_4 | Blank_H2O |
| SA376480 | Water_blank_02_3 | Blank_H2O |
| SA376481 | Water_blank_02_2 | Blank_H2O |
| SA376482 | Water_blank_02_1 | Blank_H2O |
| SA376483 | Water_blank_01_1 | Blank_H2O |
| SA376484 | H-2JWW7-PH-00 | HHEAR_H-2JWW7-PH-00 |
| SA376485 | H-2JWX4-PH-00 | HHEAR_H-2JWX4-PH-00 |
| SA376486 | H-2JX01-PH-00 | HHEAR_H-2JX01-PH-00 |
| SA376487 | H-2JX43-PH-00 | HHEAR_H-2JX43-PH-00 |
| SA376488 | H-2JXX3-PH-00 | HHEAR_H-2JXX3-PH-00 |
| SA376489 | H-2JYK1-PH-00 | HHEAR_H-2JYK1-PH-00 |
| SA376490 | H-2JYR6-PH-00 | HHEAR_H-2JYR6-PH-00 |
| SA376491 | H-2JYY0-PH-00 | HHEAR_H-2JYY0-PH-00 |
| SA376492 | H-2JZ25-PH-00 | HHEAR_H-2JZ25-PH-00 |
| SA376493 | H-2JZ66-PH-00 | HHEAR_H-2JZ66-PH-00 |
| SA376494 | H-2JZM6-PH-00 | HHEAR_H-2JZM6-PH-00 |
| SA376495 | H-2JZN3-PH-00 | HHEAR_H-2JZN3-PH-00 |
| SA376496 | H-2JZQ7-PH-00 | HHEAR_H-2JZQ7-PH-00 |
| SA376497 | H-2JZR5-PH-00 | HHEAR_H-2JZR5-PH-00 |
| SA376498 | H-2K025-PH-00 | HHEAR_H-2K025-PH-00 |
| SA376499 | H-2K058-PH-00 | HHEAR_H-2K058-PH-00 |
| SA376500 | H-2K066-PH-00 | HHEAR_H-2K066-PH-00 |
| SA376501 | H-2K082-PH-00 | HHEAR_H-2K082-PH-00 |
| SA376502 | H-2K0G9-PH-00 | HHEAR_H-2K0G9-PH-00 |
| SA376503 | H-2K0L8-PH-00 | HHEAR_H-2K0L8-PH-00 |
| SA376504 | H-2K0M6-PH-00 | HHEAR_H-2K0M6-PH-00 |
| SA376505 | H-2K0V6-PH-00 | HHEAR_H-2K0V6-PH-00 |
| SA376506 | H-2K0W4-PH-00 | HHEAR_H-2K0W4-PH-00 |
| SA376507 | H-2K124-PH-00 | HHEAR_H-2K124-PH-00 |
| SA376508 | H-2K132-PH-00 | HHEAR_H-2K132-PH-00 |
| SA376509 | H-2K140-PH-00 | HHEAR_H-2K140-PH-00 |
| SA376510 | H-2K157-PH-00 | HHEAR_H-2K157-PH-00 |
| SA376511 | H-2K1B9-PH-00 | HHEAR_H-2K1B9-PH-00 |
| SA376512 | H-2K1L7-PH-00 | HHEAR_H-2K1L7-PH-00 |
| SA376513 | H-2K1V5-PH-00 | HHEAR_H-2K1V5-PH-00 |
| SA376514 | H-2K215-PH-00 | HHEAR_H-2K215-PH-00 |
| SA376515 | H-2K223-PH-00 | HHEAR_H-2K223-PH-00 |
| SA376516 | H-2K264-PH-00 | HHEAR_H-2K264-PH-00 |
| SA376517 | H-2K298-PH-00 | HHEAR_H-2K298-PH-00 |
| SA376518 | H-2K2A0-PH-00 | HHEAR_H-2K2A0-PH-00 |
| SA376519 | H-2K2B8-PH-00 | HHEAR_H-2K2B8-PH-00 |
| SA376520 | H-2K2C6-PH-00 | HHEAR_H-2K2C6-PH-00 |
| SA376521 | H-2K2G7-PH-00 | HHEAR_H-2K2G7-PH-00 |
| SA376522 | H-2K2U6-PH-00 | HHEAR_H-2K2U6-PH-00 |
| SA376523 | H-2K363-PH-00 | HHEAR_H-2K363-PH-00 |
| SA376524 | H-2K3G6-PH-00 | HHEAR_H-2K3G6-PH-00 |
| SA376525 | H-2K3H4-PH-00 | HHEAR_H-2K3H4-PH-00 |
| SA376526 | H-2K3L5-PH-00 | HHEAR_H-2K3L5-PH-00 |
| SA376527 | H-2K3Q4-PH-00 | HHEAR_H-2K3Q4-PH-00 |
| SA376528 | H-2K3U5-PH-00 | HHEAR_H-2K3U5-PH-00 |
| SA376529 | H-2K3W1-PH-00 | HHEAR_H-2K3W1-PH-00 |
| SA376530 | H-2K439-PH-00 | HHEAR_H-2K439-PH-00 |
| SA376531 | H-2K454-PH-00 | HHEAR_H-2K454-PH-00 |
| SA376532 | H-2K462-PH-00 | HHEAR_H-2K462-PH-00 |
| SA376533 | H-2K4D1-PH-00 | HHEAR_H-2K4D1-PH-00 |
| SA376534 | H-2K4H3-PH-00 | HHEAR_H-2K4H3-PH-00 |
| SA376535 | H-2K4P5-PH-00 | HHEAR_H-2K4P5-PH-00 |
| SA376536 | H-2K4T6-PH-00 | HHEAR_H-2K4T6-PH-00 |
| SA376537 | H-2K4U4-PH-00 | HHEAR_H-2K4U4-PH-00 |
| SA376538 | H-2K538-PH-00 | HHEAR_H-2K538-PH-00 |
| SA376539 | H-2K561-PH-00 | HHEAR_H-2K561-PH-00 |
| SA376540 | H-2K595-PH-00 | HHEAR_H-2K595-PH-00 |
| SA376541 | H-2K5B5-PH-00 | HHEAR_H-2K5B5-PH-00 |
| SA376542 | H-2K5G4-PH-00 | HHEAR_H-2K5G4-PH-00 |
| SA376543 | H-2K5V1-PH-00 | HHEAR_H-2K5V1-PH-00 |
| SA376544 | H-2K5W9-PH-00 | HHEAR_H-2K5W9-PH-00 |
| SA376545 | H-2K5X6-PH-00 | HHEAR_H-2K5X6-PH-00 |
| SA376546 | H-2K5Y4-PH-00 | HHEAR_H-2K5Y4-PH-00 |
| SA376547 | H-2K678-PH-00 | HHEAR_H-2K678-PH-00 |
| SA376548 | H-2K694-PH-00 | HHEAR_H-2K694-PH-00 |
| SA376549 | H-2K6A6-PH-00 | HHEAR_H-2K6A6-PH-00 |
| SA376550 | H-2K6C2-PH-00 | HHEAR_H-2K6C2-PH-00 |
| SA376551 | H-2K6L2-PH-00 | HHEAR_H-2K6L2-PH-00 |
| SA376552 | H-2K6Q1-PH-00 | HHEAR_H-2K6Q1-PH-00 |
| SA376553 | H-2K6R9-PH-00 | HHEAR_H-2K6R9-PH-00 |
| SA376554 | H-2K777-PH-00 | HHEAR_H-2K777-PH-00 |
| SA376555 | H-2K7B3-PH-00 | HHEAR_H-2K7B3-PH-00 |
| SA376556 | H-2K7J5-PH-00 | HHEAR_H-2K7J5-PH-00 |
| SA376557 | H-2K7M9-PH-00 | HHEAR_H-2K7M9-PH-00 |
| SA376558 | H-2K7P2-PH-00 | HHEAR_H-2K7P2-PH-00 |
| SA376559 | H-2K7Q0-PH-00 | HHEAR_H-2K7Q0-PH-00 |
| SA376560 | H-2K7T3-PH-00 | HHEAR_H-2K7T3-PH-00 |
| SA376561 | H-2K7V9-PH-00 | HHEAR_H-2K7V9-PH-00 |
| SA376562 | H-2K7W7-PH-00 | HHEAR_H-2K7W7-PH-00 |
| SA376563 | H-2K801-PH-00 | HHEAR_H-2K801-PH-00 |
| SA376564 | H-2K843-PH-00 | HHEAR_H-2K843-PH-00 |
| SA376565 | H-2K850-PH-00 | HHEAR_H-2K850-PH-00 |
| SA376566 | H-2K884-PH-00 | HHEAR_H-2K884-PH-00 |
| SA376567 | H-4M3Q8-PH-00 | HHEAR_H-4M3Q8-PH-00 |
| SA376568 | H-6DK03-PH-00 | HHEAR_H-6DK03-PH-00 |
| SA376569 | H-6DK52-PH-00 | HHEAR_H-6DK52-PH-00 |
| SA376570 | H-6DLS5-PH-00 | HHEAR_H-6DLS5-PH-00 |
| SA376571 | H-6DNJ3-PH-00 | HHEAR_H-6DNJ3-PH-00 |
| SA376572 | H-6DP16-PH-00 | HHEAR_H-6DP16-PH-00 |
| SA376573 | H-6DQH5-PH-00 | HHEAR_H-6DQH5-PH-00 |
| SA376574 | H-6DR89-PH-00 | HHEAR_H-6DR89-PH-00 |
| SA376575 | H-6DS21-PH-00 | HHEAR_H-6DS21-PH-00 |
Collection:
| Collection ID: | CO003534 |
| Collection Summary: | plasma heparin, fasting |
| Sample Type: | Blood (plasma) |
Treatment:
| Treatment ID: | TR003550 |
| Treatment Summary: | repeated measures following bariatric surgery. |
Sample Preparation:
| Sampleprep ID: | SP003548 |
| Sampleprep Summary: | In allocated randomized order, plasma samples were thawed on ice. Samples were analyzed in two analytical batches. Each batch contained additional QA/QC samples including HHEAR untargeted plasma pool 1 and 2, NIST standard reference material, and procedural blanks. All samples were prepared for analysis by adding 2.50μL of an internal standard solution to 30μL of plasma (or QA/QC sample), followed by 80μL of ice-cold acetonitrile to precipitate proteins. Treated samples were vortexed, equilibrated on ice for 30 mins, and then centrifuged for 45 min at 4680 rpm at 4 °C. The resulting supernatant was diluted 2:1 with LC-MS grade water and placed in a refrigerated autosampler for analysis with LC-HRMS |
Combined analysis:
| Analysis ID | AN005610 | AN005611 | AN005612 | AN005613 |
|---|---|---|---|---|
| Chromatography ID | CH004261 | CH004262 | CH004263 | CH004264 |
| MS ID | MS005335 | MS005336 | MS005337 | MS005338 |
| Analysis type | MS | MS | MS | MS |
| Chromatography type | Reversed phase | Reversed phase | HILIC | HILIC |
| Chromatography system | Thermo Vanquish | Thermo Vanquish | Thermo Vanquish | Thermo Vanquish |
| Column | Higgins Analytical TARGA C18 (50 x 2.1mm,5um) | Higgins Analytical TARGA C18 (50 x 2.1mm,5um) | SeQuant ZIC-HILIC (100 x 2.1mm,3.5um) | Waters XBridge Amide (50 x 3.0mm, 3.5um) |
| MS Type | ESI | ESI | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive HF-X Orbitrap | Thermo Q Exactive HF-X Orbitrap | Thermo Q Exactive HF-X Orbitrap | Thermo Q Exactive HF-X Orbitrap |
| Ion Mode | POSITIVE | NEGATIVE | POSITIVE | NEGATIVE |
| Units | abundance | abundance | abundance | abundance |
Chromatography:
| Chromatography ID: | CH004261 |
| Chromatography Summary: | RPN |
| Instrument Name: | Thermo Vanquish |
| Column Name: | Higgins Analytical TARGA C18 (50 x 2.1mm,5um) |
| Column Temperature: | 30 |
| Flow Gradient: | 82.50% of B until 1.50min; then from 82.50% to 2.50% of B until 5.00 min; ending with 2.50% of B at 7.50 min. |
| Flow Rate: | 0.400 to 0.500 mL/min |
| Solvent A: | 97.5% acetonitrile/2.5% water |
| Solvent B: | 100% water; 10mM ammonium acetate |
| Chromatography Type: | Reversed phase |
| Chromatography ID: | CH004262 |
| Chromatography Summary: | RPP |
| Instrument Name: | Thermo Vanquish |
| Column Name: | Higgins Analytical TARGA C18 (50 x 2.1mm,5um) |
| Column Temperature: | 30 |
| Flow Gradient: | 85% of B until 1.50min; then from 85% to 5% of B until 5.00 min; ending with 5% of B at 7.50 min. |
| Flow Rate: | 0.400 to 0.500 mL/min |
| Solvent A: | 100% acetonitrile; 0.1% formic acid |
| Solvent B: | 100% water; 0.1% formic acid |
| Chromatography Type: | Reversed phase |
| Chromatography ID: | CH004263 |
| Chromatography Summary: | ZHP |
| Instrument Name: | Thermo Vanquish |
| Column Name: | SeQuant ZIC-HILIC (100 x 2.1mm,3.5um) |
| Column Temperature: | 30 |
| Flow Gradient: | 15% of B until 1.00min; then from 15% to 65% of B until 4.50min; followed by an increase from 65% to 85% of B for 1 min; ending with 85% of B at 7.50 min. |
| Flow Rate: | 0.500 to 0.600 mL/min |
| Solvent A: | 100% acetonitrile; 0.1% formic acid |
| Solvent B: | 100% water; 0.1% formic acid |
| Chromatography Type: | HILIC |
| Chromatography ID: | CH004264 |
| Chromatography Summary: | ZHN |
| Instrument Name: | Thermo Vanquish |
| Column Name: | Waters XBridge Amide (50 x 3.0mm, 3.5um) |
| Column Temperature: | 30 |
| Flow Gradient: | 10% of B until 1.00min; then from 10% to 55% of B until 7.00 min; ending with 55% of B at 7.50 min. |
| Flow Rate: | 0.300 to 0.350 mL/min |
| Solvent A: | 97.5% acetonitrile/2.5% water |
| Solvent B: | 100% water; 10mM ammonium acetate (adjusted to pH ~9.8) |
| Chromatography Type: | HILIC |
MS:
| MS ID: | MS005335 |
| Analysis ID: | AN005610 |
| Instrument Name: | Thermo Q Exactive HF-X Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Mass spectral data was collected using negative and positive mode over the scan range 85-1275 at 120,000 (FWHM) resolution. |
| Ion Mode: | POSITIVE |
| MS ID: | MS005336 |
| Analysis ID: | AN005611 |
| Instrument Name: | Thermo Q Exactive HF-X Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Mass spectral data was collected using negative and positive mode over the scan range 85-1275 at 120,000 (FWHM) resolution. |
| Ion Mode: | NEGATIVE |
| MS ID: | MS005337 |
| Analysis ID: | AN005612 |
| Instrument Name: | Thermo Q Exactive HF-X Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Mass spectral data was collected using negative and positive mode over the scan range 85-1275 at 120,000 (FWHM) resolution. |
| Ion Mode: | POSITIVE |
| MS ID: | MS005338 |
| Analysis ID: | AN005613 |
| Instrument Name: | Thermo Q Exactive HF-X Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Mass spectral data was collected using negative and positive mode over the scan range 85-1275 at 120,000 (FWHM) resolution. |
| Ion Mode: | NEGATIVE |
