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MB Sample ID: SA114198
| Local Sample ID: | POTR_10_Plasma |
| Subject ID: | SU001481 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
| Age Or Age Range: | 11-20 years |
| Gender: | Male and female |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002350 | AN002351 |
|---|---|---|
| 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,2.5um) | Higgins endcapped C18 stainless steel (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 intensity | Peak intensity |
MS:
| MS ID: | MS002192 |
| Analysis ID: | AN002350 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The high-resolution mass spectrometer was operated at 120,000 resolution and mass-to-charge ratio (m/z) range 85-1275. Probe temperature, capillary temperature, sweep gas and S-Lens RF levels were maintained at 200°C, 300°C, 1 arbitrary units (AU), and 45, respectively. Additional source settings were optimized for sensitivity using a standard mixture, tune settings for sheath gas, auxiliary gas, sweep gas and spray voltage setting were 45 AU, 25 AU and 3.5 kV, respectively. Maximum C-trap injection times were set at 100 milliseconds and automatic gain control target 1 × 106. During untargeted data acquisition, no exclusion or inclusion masses were selected, and data was acquired in MS1 mode only. Raw data files were then extracted using apLCMS (Yu et al. 2009) at five different peak detection settings that have been separately optimized for detection of a wide range of peak intensities and abundances. Peaks detected during each injection were aligned using a mass tolerance of 5 ppm (parts-per-million) and retention grouping was accomplished using non-parametric density estimation grouping, with a maximum retention time deviation of 30 seconds. The resulting feature tables were merged using xMSanalyzer, which identifies overlapping or unique features detected across the different peak detection parameters, and retains the peak with the lowest replicate CV and non-detects for inclusion in the final feature table (Uppal et al. 2013). All R-scripts for data extraction with apLCMS and data merging with xMSanalyzer are provided in the supplementary material. Uniquely detected ions consisted of m/z, retention time and ion abundance, referred to as m/z features. Prior to data analysis, triplicate m/z features averaged and filtered to remove those with triplicate coefficient of variation (CV) ≥ 100% and non-detected values greater than 10%. |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 300C |
| Ion Source Temperature: | 200C |
| Ion Spray Voltage: | 3.5kV |
| Ionization: | Postive |
| Mass Accuracy: | 5ppm |
| Source Temperature: | 200C |
| MS ID: | MS002193 |
| Analysis ID: | AN002351 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | The high-resolution mass spectrometer was operated at 120,000 resolution and mass-to-charge ratio (m/z) range 85-1275. Probe temperature, capillary temperature, sweep gas and S-Lens RF levels were maintained at 200°C, 300°C, 1 arbitrary units (AU), and 45, respectively. Additional source settings were optimized for sensitivity using a standard mixture, tune settings for sheath gas, auxiliary gas, sweep gas and spray voltage setting were 45 AU, 25 AU and 3.5 kV, respectively. Maximum C-trap injection times were set at 100 milliseconds and automatic gain control target 1 × 106. During untargeted data acquisition, no exclusion or inclusion masses were selected, and data was acquired in MS1 mode only. Raw data files were then extracted using apLCMS (Yu et al. 2009) at five different peak detection settings that have been separately optimized for detection of a wide range of peak intensities and abundances. Peaks detected during each injection were aligned using a mass tolerance of 5 ppm (parts-per-million) and retention grouping was accomplished using non-parametric density estimation grouping, with a maximum retention time deviation of 30 seconds. The resulting feature tables were merged using xMSanalyzer, which identifies overlapping or unique features detected across the different peak detection parameters, and retains the peak with the lowest replicate CV and non-detects for inclusion in the final feature table (Uppal et al. 2013). All R-scripts for data extraction with apLCMS and data merging with xMSanalyzer are provided in the supplementary material. Uniquely detected ions consisted of m/z, retention time and ion abundance, referred to as m/z features. Prior to data analysis, triplicate m/z features averaged and filtered to remove those with triplicate coefficient of variation (CV) ≥ 100% and non-detected values greater than 10%. |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 300C |
| Ion Source Temperature: | 200C |
| Ion Spray Voltage: | 3.5kV |
| Ionization: | NEgative |
| Mass Accuracy: | 5ppm |
| Source Temperature: | 200C |
