Summary of Study ST001753
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 PR001124. The data can be accessed directly via it's Project DOI: 10.21228/M8DQ30 This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.
| Study ID | ST001753 |
| Study Title | Modifying Chromatography Conditions for Improved Unknown Feature Identification in Untargeted Metabolomics |
| Study Summary | Project represents an effort to modify chromatographic conditions for improved compound identification in untargeted metabolomics. Two different modes of chromatograph (HILIC and RPLC) and multiple run conditions (sample loading, gradient duration, iterative acquisition) were evaluated. All relevant data from different conditions are contained within the raw data archive file attached to this submission. Metadata associated with this Metabolomics Workbench submission reflects only the manually reviewed identifications obtained using modified HILIC conditions. See protocol file Mod_vs_Con_Chrom_IDs_Protocol.pdf for details. |
| Institute | University of Michigan |
| Department | Chemistry/Internal Medicine/CCMB/Biomedical Research Core Facilities |
| Laboratory | Michigan Compound Identification Development Core/BRCF Metabolomics Core |
| Last Name | Anderson |
| First Name | Brady |
| Address | 1000 Wall St., Ann Arbor, MI 48105 |
| anderbra@umich.edu | |
| Phone | 734-232-8177 |
| Submit Date | 2021-09-09 |
| Raw Data Available | Yes |
| Analysis Type Detail | LC-MS |
| Release Date | 2021-11-12 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002856 |
|---|---|
| Analysis type | MS |
| Chromatography type | HILIC |
| Chromatography system | Agilent 1290 Infinity II |
| Column | Waters Acquity BEH Amide (100 x 2.1mm,1.7um) |
| MS Type | ESI |
| MS instrument type | QTOF |
| MS instrument name | Agilent 6545 QTOF |
| Ion Mode | POSITIVE |
| Units | Total Intensity Units |
Chromatography:
| Chromatography ID: | CH002383 |
| Chromatography Summary: | HILIC separations were performed on a Waters Acquity UPLC BEH amide column (2.1 x 100 mm 1.7 m) with a matching Vanguard precolumn. The flow rate was set to 0.3 mL/min and mobile phases consisted of (A) 95:5 acetonitrile/water with 0.125% v/v formic acid and 10 mM ammonium formate and (B) 95:5 water/acetonitrile with 0.125% v/v formic acid and 10 mM ammonium formate. Gradient specified in protocol file. |
| Methods Filename: | 2 mm amide pos MS2 70%H2O 120min_PC6.m |
| Instrument Name: | Agilent 1290 Infinity II |
| Column Name: | Waters Acquity BEH Amide (100 x 2.1mm,1.7um) |
| Column Pressure: | 300 bar |
| Column Temperature: | 55 |
| Flow Rate: | 0.3 mL/min |
| Sampling Cone: | 175 V |
| Solvent A: | 95% acetonitrile/5% water; 0.125% formic acid; 10 mM ammonium formate |
| Solvent B: | 5% acetonitrile/95% water; 0.125% formic acid; 10 mM ammonium formate |
| Analytical Time: | 120 min |
| Capillary Voltage: | 3500 V |
| Weak Wash Solvent Name: | 85:15 acetonitrile:water |
| Target Sample Temperature: | 4 |
| Sample Loop Size: | 20 uL |
| Chromatography Type: | HILIC |
