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MB Sample ID: SA299219
| Local Sample ID: | 180821_Smp_MS6C315m_C.mzML |
| Subject ID: | SU002896 |
| Subject Type: | Other organism |
| Subject Species: | Natural mixed marine microbial community |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN004538 | AN004539 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | HILIC |
| Chromatography system | Waters Acquity I-Class | Waters Acquity I-Class |
| Column | SeQuant ZIC-HILIC (150 x 2.1mm, 5um) | SeQuant ZIC-HILIC (150 x 2.1mm, 5um) |
| MS Type | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive HF hybrid Orbitrap | Thermo Q Exactive HF hybrid Orbitrap |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | normalized peak area per liter seawater filtered | normalized peak area per liter seawater filtered |
MS:
| MS ID: | MS004285 |
| Analysis ID: | AN004538 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Metabolomic data was collected on a Thermo Q Exactive HF hybrid Orbitrap (QE) mass spectrometer. The capillary and auxiliary gas heater temperatures were maintained at 320°C and 100°C, respectively. The S-lens RF level was kept at 65, the H-ESI voltage was set to 3.3 kV and sheath gas, auxiliary gas, and sweep gas flow rates were set at 16, 3, and 1, respectively. Polarity switching was used with a scan range of 60 to 900 m/z and a resolution of 60,000. Calibration was performed every 3-4 days at a target mass of 200 m/z. All files were then converted to an open-source mzML format and centroided via Proteowizard’s msConvert tool. Skyline was used to for manual integration and QC of quantified data, while XCMS was used with a custom QC method for peak area data and each feature manually reviewed. |
| Ion Mode: | POSITIVE |
| MS ID: | MS004286 |
| Analysis ID: | AN004539 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Metabolomic data was collected on a Thermo Q Exactive HF hybrid Orbitrap (QE) mass spectrometer. The capillary and auxiliary gas heater temperatures were maintained at 320°C and 100°C, respectively. The S-lens RF level was kept at 65, the H-ESI voltage was set to 3.3 kV and sheath gas, auxiliary gas, and sweep gas flow rates were set at 16, 3, and 1, respectively. Polarity switching was used with a scan range of 60 to 900 m/z and a resolution of 60,000. Calibration was performed every 3-4 days at a target mass of 200 m/z. All files were then converted to an open-source mzML format and centroided via Proteowizard’s msConvert tool. Skyline was used to for manual integration and QC of quantified data, while XCMS was used with a custom QC method for peak area data with the model trained on positive mode data applied to these negative mode results. |
| Ion Mode: | NEGATIVE |
