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MB Sample ID: SA177813
| Local Sample ID: | BEW.1021.001_1 |
| Subject ID: | SU001996 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
| Gender: | Male and female |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003116 | AN003117 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | Reversed phase |
| Chromatography system | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 |
| Column | Waters XBridge BEH Amide XP HILIC (50 x 2.1mm,2.5m) | Higgins endcapped C18 (50 x 2.1mm,3um) |
| 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 | Peak area | Peak area |
MS:
| MS ID: | MS002897 |
| Analysis ID: | AN003116 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The mass spectrometer was operated at a resolution of 120,000. Source tune settings were optimized using a standard mixture for both positive and negative mode, resulting in capillary temperature, vaporizer temperature, sheath gas, auxiliary gas, sweep gas and S-Lens RF level settings of 250°C, 150°C, 45 (arbitrary units), 5 (arbitrary units), 1 (arbitrary units) and 55, respectively. Positive mode ESI was operated using a spray voltage of +3.5 kV. High-resolution detection of m/z features was accomplished by maximum injection time of 100 milliseconds and AGC target of 1x106. During untargeted data acquisition, no exclusion or inclusion masses were selected, and data was acquired in MS1 mode only over the scan range of 85-1250 m/z. Following instrumental analysis of all study and quality control (QC) samples, which included NIST SRM 1950 and pooled human plasma, instrument files were converted to .mzXML format and m/z features were extracted and aligned at multiple parameter settings using apLCMS. [2] The resulting feature tables were then merged with xMSanalyzer [3], which systemically evaluates sample profile quality, feature detection and technical reliability for optimal peak selection. Only features exhibiting a median triplicate coefficient of variation ≤ 100% and detected in greater than 25% of the study samples were retained. The resulting feature table was then batch corrected using ComBat [4] and triplicate injections averaged prior to analysis. |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 250 |
| Dry Gas Flow: | 45 |
| Dry Gas Temp: | 150 |
| Ion Source Temperature: | 150 |
| Analysis Protocol File: | EmoryUniversity_HRM_QEHF-MS_092017_v1.pdf |
| MS ID: | MS002898 |
| Analysis ID: | AN003117 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The mass spectrometer was operated at a resolution of 120,000. Source tune settings were optimized using a standard mixture for both positive and negative mode, resulting in capillary temperature, vaporizer temperature, sheath gas, auxiliary gas, sweep gas and S-Lens RF level settings of 250°C, 150°C, 45 (arbitrary units), 5 (arbitrary units), 1 (arbitrary units) and 55, respectively. Negative mode ESI was operated at -4 kV. High-resolution detection of m/z features was accomplished by maximum injection time of 100 milliseconds and AGC target of 1x106. During untargeted data acquisition, no exclusion or inclusion masses were selected, and data was acquired in MS1 mode only over the scan range of 85-1250 m/z. Following instrumental analysis of all study and quality control (QC) samples, which included NIST SRM 1950 and pooled human plasma, instrument files were converted to .mzXML format and m/z features were extracted and aligned at multiple parameter settings using apLCMS. [2] The resulting feature tables were then merged with xMSanalyzer [3], which systemically evaluates sample profile quality, feature detection and technical reliability for optimal peak selection. Only features exhibiting a median triplicate coefficient of variation ≤ 100% and detected in greater than 25% of the study samples were retained. The resulting feature table was then batch corrected using ComBat [4] and triplicate injections averaged prior to analysis. |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 250 |
| Dry Gas Flow: | 45 |
| Dry Gas Temp: | 150 |
| Ion Source Temperature: | 150 |
| Analysis Protocol File: | EmoryUniversity_HRM_QEHF-MS_092017_v1.pdf |
