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 |
| Ion Mode | POSITIVE |
| Units | Total Intensity Units |
MS:
| MS ID: | MS003005 |
| Analysis ID: | AN002856 |
| Instrument Name: | Agilent 6545 |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Instrument settings for positive ionization mode following electrospray ionization were as follows: Sheath gas flow rate, 11 L/min; Drying gas, 8 L/min; Drying gas temperature, 320 ºC; Nebulizer, 35 psi; Capillary voltage, 3500 V; Nozzle voltage, 1000 V; Fragmentor, 175 V; Skimmer, 65 V; Octupole 1 RF Vpp, 750 V; Collision energy, 20; Iterative MS/MS mass error tolerance, ± 20 ppm; Iterative MS/MS retention time exclusion tolerance, ± 0.5 min; Spectrum data type, centroid. Data de-pendent MS/MS parameters: Mass range, 25-1200 m/z; Rate, 2 spectra/s; Max precursor ions per cycle, 3; Absolute precursor threshold, 5000 counts; Relative precursor threshold, 0.001%; Active exclusion enabled after 2 spectra and released after 0.5 min; Isolation width, narrow (~1.3 m/z). Iterative LC-MS/MS data acquired from the modified HILIC separation conditions was loaded into a pre-release version of an in-house software tool, MetIDTracker for feature detection. This software uses MSPepSearch (NIST) for database searching and score assignment. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 3500 V |
| Collision Energy: | 20 |
| Collision Gas: | N2 |
| Dry Gas Flow: | 8L/min |
| Dry Gas Temp: | 320 C |
| Fragment Voltage: | 175 V |
| Fragmentation Method: | CID |
| Ionization: | ESI |
| Mass Accuracy: | <20 ppm |
