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MB Sample ID: SA154673
| Local Sample ID: | 041_25_A |
| Subject ID: | SU001758 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
| Gender: | Female |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002742 | AN002743 | AN002744 | AN002745 |
|---|---|---|---|---|
| Analysis type | MS | MS | MS | MS |
| Chromatography type | HILIC | HILIC | Reversed phase | Reversed phase |
| Chromatography system | Thermo Vanquish | Thermo Vanquish | Thermo Dionex Ultimate 3000 RS | Thermo Dionex Ultimate 3000 RS |
| Column | SeQuant ZIC-HILIC (100 x 2.1mm,3.5um) | SeQuant ZIC-HILIC (100 x 2.1mm,3.5um) | Agilent Zorbax SBaq (50 x 2.1mm,1.7um) | Agilent Zorbax SBaq (50 x 2.1mm,1.7um) |
| MS Type | ESI | ESI | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive HF hybrid Orbitrap | Thermo Q Exactive HF hybrid Orbitrap | Thermo Q Exactive Orbitrap | Thermo Q Exactive Orbitrap |
| Ion Mode | POSITIVE | NEGATIVE | POSITIVE | NEGATIVE |
| Units | MS Counts | MS Counts | MS Counts | MS Counts |
MS:
| MS ID: | MS002539 |
| Analysis ID: | AN002742 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Data processing. Data from each mode were independently processed using Progenesis QI software (v2.3, Nonlinear Dynamics, Durham, NC). Metabolic features from blanks and that did not show sufficient linearity upon dilution in QC samples (r < 0.6) were discarded. Only metabolic features present in >2/3 of the samples were kept for further analysis. Inter- and intra-batch variations were corrected using the LOESS (locally estimated scatterplot smoothing Local Regression) normalization method on QC injected repetitively along the batches (span = 0.75). Data were acquired in five and three batches for HILIC and RPLC modes, respectively. Missing values were imputed by drawing from a random distribution of low values in the corresponding sample. Data from each mode were merged and resulted in a dataset containing 3,529 metabolic features that was used for downstream analysis. Metabolic features of interest were tentatively identified by matching fragmentation spectra and retention time to analytical-grade standards when possible or matching experimental MS/MS to fragmentation spectra in publicly available databases. |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 375C |
| Capillary Voltage: | 3.4kV |
| Collision Energy: | 25 & 35 NCE |
| Collision Gas: | N2 |
| Dry Gas Temp: | 310C |
| MS ID: | MS002540 |
| Analysis ID: | AN002743 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Data processing. Data from each mode were independently processed using Progenesis QI software (v2.3, Nonlinear Dynamics, Durham, NC). Metabolic features from blanks and that did not show sufficient linearity upon dilution in QC samples (r < 0.6) were discarded. Only metabolic features present in >2/3 of the samples were kept for further analysis. Inter- and intra-batch variations were corrected using the LOESS (locally estimated scatterplot smoothing Local Regression) normalization method on QC injected repetitively along the batches (span = 0.75). Data were acquired in five and three batches for HILIC and RPLC modes, respectively. Missing values were imputed by drawing from a random distribution of low values in the corresponding sample. Data from each mode were merged and resulted in a dataset containing 3,529 metabolic features that was used for downstream analysis. Metabolic features of interest were tentatively identified by matching fragmentation spectra and retention time to analytical-grade standards when possible or matching experimental MS/MS to fragmentation spectra in publicly available databases. |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 375C |
| Capillary Voltage: | 3.4kV |
| Collision Energy: | 25 & 35 NCE |
| Collision Gas: | N2 |
| Dry Gas Temp: | 310C |
| MS ID: | MS002541 |
| Analysis ID: | AN002744 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Data processing. Data from each mode were independently processed using Progenesis QI software (v2.3, Nonlinear Dynamics, Durham, NC). Metabolic features from blanks and that did not show sufficient linearity upon dilution in QC samples (r < 0.6) were discarded. Only metabolic features present in >2/3 of the samples were kept for further analysis. Inter- and intra-batch variations were corrected using the LOESS (locally estimated scatterplot smoothing Local Regression) normalization method on QC injected repetitively along the batches (span = 0.75). Data were acquired in five and three batches for HILIC and RPLC modes, respectively. Missing values were imputed by drawing from a random distribution of low values in the corresponding sample. Data from each mode were merged and resulted in a dataset containing 3,529 metabolic features that was used for downstream analysis. Metabolic features of interest were tentatively identified by matching fragmentation spectra and retention time to analytical-grade standards when possible or matching experimental MS/MS to fragmentation spectra in publicly available databases. |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 375C |
| Capillary Voltage: | 3.4kV |
| Collision Energy: | 25 & 50 NCE |
| Collision Gas: | N2 |
| Dry Gas Temp: | 310C |
| MS ID: | MS002542 |
| Analysis ID: | AN002745 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Data processing. Data from each mode were independently processed using Progenesis QI software (v2.3, Nonlinear Dynamics, Durham, NC). Metabolic features from blanks and that did not show sufficient linearity upon dilution in QC samples (r < 0.6) were discarded. Only metabolic features present in >2/3 of the samples were kept for further analysis. Inter- and intra-batch variations were corrected using the LOESS (locally estimated scatterplot smoothing Local Regression) normalization method on QC injected repetitively along the batches (span = 0.75). Data were acquired in five and three batches for HILIC and RPLC modes, respectively. Missing values were imputed by drawing from a random distribution of low values in the corresponding sample. Data from each mode were merged and resulted in a dataset containing 3,529 metabolic features that was used for downstream analysis. Metabolic features of interest were tentatively identified by matching fragmentation spectra and retention time to analytical-grade standards when possible or matching experimental MS/MS to fragmentation spectra in publicly available databases. |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 375C |
| Capillary Voltage: | 3.4kV |
| Collision Energy: | 25 & 50 NCE |
| Collision Gas: | N2 |
| Dry Gas Temp: | 310C |
