Summary of Study ST001778
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 PR001131. The data can be accessed directly via it's Project DOI: 10.21228/M8HD7B 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 | ST001778 |
| Study Title | Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation |
| Study Type | MS based metabolomics |
| Study Summary | Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms in metabolomics. Their high mass measurement accuracy and mass resolving power enable detailed investigation of biological metabolomes. Non-targeted MS experiments, however, yield extremely complex datasets that make metabolite annotation very challenging, if not impossible. High-resolution accurate mass measurements greatly facilitate this process by reducing mass errors and spectral overlaps. When applied together with relative isotopic abundance (RIA) measurements, heuristic rules, and constraints during searches, the number of candidate elemental formula(s) can be significantly reduced. Here, we evaluate the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA measurements, and how these factors affect the assignment of the correct elemental formulae in metabolite annotation. |
| Institute | Georgia Institute of Technology |
| Department | Chemistry |
| Laboratory | Fernández |
| Last Name | Huang |
| First Name | Danning |
| Address | 901 Atlantic Dr NE |
| dhuang74@gatech.edu | |
| Phone | 4045127523 |
| Submit Date | 2021-05-05 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzML |
| Analysis Type Detail | ICR-MS |
| Release Date | 2022-05-05 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002886 | AN002887 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | None (Direct infusion) | None (Direct infusion) |
| Chromatography system | none | none |
| Column | none | none |
| MS Type | ESI | ESI |
| MS instrument type | FT-ICR | FT-ICR |
| MS instrument name | Bruker Solarix FT-ICR-MS | Bruker Solarix FT-ICR-MS |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | Da | Da |
MS:
| MS ID: | MS002679 |
| Analysis ID: | AN002886 |
| Instrument Name: | Bruker Solarix FT-ICR-MS |
| Instrument Type: | FT-ICR |
| MS Type: | ESI |
| MS Comments: | Samples were analyzed in positive and negative ion modes with direct infusion FT-ICR MS. A spectral size of 8 M was used for data acquisition with an ion accumulation time of 0.025 s and a scan range of 73.71 – 1000.00 m/z. Average scans were set to 200. Raw data files were converted into mzML format using MSConvert. Spectral features were extracted using MZmine 2.51. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 5.0kV |
| Dry Gas Flow: | 4.0 L/min |
| Dry Gas Temp: | 180 °C |
| Nebulizer: | 0.5bar |
| MS ID: | MS002680 |
| Analysis ID: | AN002887 |
| Instrument Name: | Bruker Solarix FT-ICR-MS |
| Instrument Type: | FT-ICR |
| MS Type: | ESI |
| MS Comments: | Samples were analyzed in positive and negative ion modes with direct infusion FT-ICR MS. A spectral size of 8 M was used for data acquisition with an ion accumulation time of 0.025 s and a scan range of 73.71 – 1000.00 m/z. Average scans were set to 200. Raw data files were converted into mzML format using MSConvert. Spectral features were extracted using MZmine 2.51. |
| Ion Mode: | NEGATIVE |
| Capillary Voltage: | -4.5kV |
| Dry Gas Flow: | 4.0 L/min |
| Dry Gas Temp: | 180 °C |
| Nebulizer: | 0.5bar |
