Summary of Study ST001328
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 PR000906. The data can be accessed directly via it's Project DOI: 10.21228/M8KD7Z 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 | ST001328 |
| Study Title | Multiplatform, non-targeted analysis of lung extracts of uninfected and Mtb-infected C57BL/6 mice at 4 and 9 weeks p.i. |
| Study Summary | The goal of this multiplatform, non-targeted metabolomics study was to explore the metabolic alterations occurring during the natural progression of pulmonary tuberculosis in a murine model of disease (C57BL/6 genotype). For this purpose, we used gas chromatography, capillary electrophoresis, and reversed-phase liquid chromatography coupled to high-resolution mass analyzers (GC-EI-QTOF/MS, CE-ESI(+)-QTOF/MS, LC-ESI(+)-QTOF/MS and LC-ESI(-)-QTOF/MS to analyze lung extracts of age and sex-matched uninfected mice (UW, n=4), Mycobacterium tuberculosis-infected mice at 4 weeks post-infection (4W, n=4) and Mycobacterium tuberculosis-infected mice at 9 weeks post-infection. All data were acquired in MS1 mode, following a canonical non-targeted workflow. |
| Institute | Universidad CEU San Pablo |
| Department | Departamento de Quimica y Bioquimica |
| Laboratory | Centro de Metabolomica y Bioanalisis (CEMBIO) |
| Last Name | Fernandez Garcia |
| First Name | Miguel |
| Address | Facultad de Farmacia, Universidad San Pablo-CEU, CEU Universities, Urbanización Montepríncipe, 28660 Boadilla del Monte, Spain |
| miguel.fernandezgarcia@ceu.es | |
| Phone | +34690090778 |
| Submit Date | 2020-03-12 |
| Num Groups | 3 |
| Total Subjects | 13 |
| Num Males | 6 |
| Num Females | 7 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | d |
| Analysis Type Detail | GC/LC-MS |
| Release Date | 2021-03-15 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002211 | AN002212 | AN002213 | AN002214 |
|---|---|---|---|---|
| Analysis type | MS | MS | MS | MS |
| Chromatography type | Reversed phase | Reversed phase | GC | CE |
| Chromatography system | Agilent 1200 | Agilent 1200 | Agilent 7890B | Agilent 7100 CE |
| Column | Agilent Poroshell 120 EC-C8 (150 x 2.1mm,2.7um) | Agilent Poroshell 120 EC-C8 (150 x 2.1mm,2.7um) | Agilent DB5-MS (30m x 0.25mm, 0.25um) | Agilent bare-fused silica capillary (96 cm x 50 um i.d.) |
| MS Type | ESI | ESI | EI | ESI |
| MS instrument type | QTOF | QTOF | QTOF | TOF |
| MS instrument name | Agilent 6520 QTOF | Agilent 6520 QTOF | Agilent 7200 | Agilent 6224 TOF |
| Ion Mode | POSITIVE | NEGATIVE | POSITIVE | POSITIVE |
| Units | Abundance | Abundance | Abundance | Abundance |
MS:
| MS ID: | MS002057 |
| Analysis ID: | AN002211 |
| Instrument Name: | Agilent 6520 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Mass spectrometry detection was performed in positive ESI mode in a full scan from 100 to 1000 m/z. Samples were analyzed in separate runs (positive and negative ionization modes), in a randomized order. Capillary voltage was set to 4.5 kV; the drying gas flow rate was 10 L·min-1 at 350 °C and gas nebulizer at 40 psi; fragmentor voltage, skimmer voltage and octopole radio frequency voltage were set to 175, 65 and 750 V, respectively. Data were collected at a scan rate of 1.05 spectra·s-1. The resulting LC-QTOF/MS data files were cleaned of background noise and unrelated ions by the Batch Recursive Feature Extraction tool with Agilent MassHunter Profinder software version B.06.00. Data were extracted using data mining algorithms of the software. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 4.5 kV |
| Dry Gas Flow: | 10 L·min-1 |
| Dry Gas Temp: | 350 °C |
| Gas Pressure: | 40 psi |
| Octpole Voltage: | 750 V |
| MS ID: | MS002058 |
| Analysis ID: | AN002212 |
| Instrument Name: | Agilent 6520 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Mass spectrometry detection was performed in negative ESI mode in a full scan from 100 to 1000 m/z. Samples were analyzed in separate runs (positive and negative ionization modes), in a randomized order. Capillary voltage was set to 4.5 kV; the drying gas flow rate was 10 L·min-1 at 350 °C and gas nebulizer at 40 psi; fragmentor voltage, skimmer voltage and octopole radio frequency voltage were set to 175, 65 and 750 V, respectively. Data were collected at a scan rate of 1.05 spectra·s-1. The resulting LC-QTOF/MS data files were cleaned of background noise and unrelated ions by the Batch Recursive Feature Extraction tool with Agilent MassHunter Profinder software version B.06.00. Data were extracted using data mining algorithms of the software. |
| Ion Mode: | NEGATIVE |
| Capillary Voltage: | 4.5 kV |
| Dry Gas Flow: | 10 L·min-1 |
| Dry Gas Temp: | 350 °C |
| Gas Pressure: | 40 psi |
| Octpole Voltage: | 750 V |
| MS ID: | MS002059 |
| Analysis ID: | AN002213 |
| Instrument Name: | Agilent 7200 |
| Instrument Type: | QTOF |
| MS Type: | EI |
| MS Comments: | The analysis was performed on an Agilent Technologies 7200 accurate mass Q/TOF analyzer equipped with an electron ionization (EI) source.The MS scan mode was chosen as the acquisition mode, with the mass range of 50-650 m/z and an acquisition rate of 10 spectra·s-1. The individual analytical fingerprints obtained were deconvoluted using MassHunter Unknown Analysis version B.07.00. |
| Ion Mode: | POSITIVE |
| MS ID: | MS002060 |
| Analysis ID: | AN002214 |
| Instrument Name: | Agilent 6224 TOF |
| Instrument Type: | TOF |
| MS Type: | ESI |
| MS Comments: | The optimized MS parameters were: fragmentor 125 V, Skimmer 65 V, octopole 750 V, nebulizer pressure 10 psi, drying gas temperature at 200 °C and flow rate 10.0 L·min-1. The capillary voltage was 3500 V. Data were acquired in positive electrospray ionization (ESI) mode with a full scan from m/z 50 to 1000 at a rate of 1 spectra·s-1. The resulting CE-TOF/MS data files were cleaned of background noise and unrelated ions by the Batch Recursive Feature Extraction tool with Agilent MassHunter Profinder version B.06.00 software. Data were extracted using a data mining algorithm based on the software. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 3.5 kV |
| Dry Gas Flow: | 10 L·min-1 |
| Octpole Voltage: | 750 V |
