Summary of Study ST002787
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 PR001737. The data can be accessed directly via it's Project DOI: 10.21228/M85X48 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 | ST002787 |
| Study Title | Metabolomic analysis of gut metabolites in colorectal cancer patients: correlation with disease development and outcome |
| Study Summary | In this study, targeted metabolomic sequencing was performed on fecal samples from 35 colorectal cancer (CRC) patients, 37 colorectal adenoma patients (CRA), and 30 healthy controls (HC) to identify metabolite biomarkers. Orthogonal partial least squares discriminant analysis (OPLS-DA) was used to identify metabolomic features distinguishing the three groups. ROC analysis found that 9,10-diHOME, cholesterol CE (18:2), and lipoxinA4 distinguished CRC from HC with an AUC of 0.969. The study highlights the advantages and potential applications of using LC-MS for targeted metabolomic analysis. |
| Institute | Wuhan University of Science and Technology |
| Department | School of Medicine |
| Laboratory | Hubei Province Key Laboratory of Occupational Hazard Identification and Control |
| Last Name | Xie |
| First Name | Zhufu |
| Address | No.2 Huangjiahu Road, Hongshan District, Wuhan City, Hubei Province, China |
| xiezhufu2020@outlook.com | |
| Phone | 18171407470 |
| Submit Date | 2023-05-07 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzML |
| Analysis Type Detail | LC-MS |
| Release Date | 2024-07-01 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN004534 | AN004535 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | Reversed phase | Reversed phase |
| Chromatography system | ExionLC AD | ExionLC AD |
| Column | Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) | Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um) |
| MS Type | ESI | ESI |
| MS instrument type | Triple quadrupole | Triple quadrupole |
| MS instrument name | SCIEX QTRAP 6500+ | SCIEX QTRAP 6500+ |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | Peak area | Peak Area |
MS:
| MS ID: | MS004281 |
| Analysis ID: | AN004534 |
| Instrument Name: | SCIEX QTRAP 6500+ |
| Instrument Type: | Triple quadrupole |
| MS Type: | ESI |
| MS Comments: | MS acquisition Comments: The instrument used for metabolite analysis is the SCIEX QTRAP 6500+ mass spectrometer. The electrospray ionization (ESI) temperature is 500 °C, and the mass spectrometry voltage is 5500 V. The gas pressure of ion source I (GS I) is 55 psi, and the gas pressure of ion source II (GS II) is 60 psi. Collision-activated dissociation (CAD) parameter is set to high, and the curtain gas (CUR) pressure is 25 psi. The declustering potential (DP) and collision energy (CE) are optimized according to the sample type, and the specific values may need to be determined based on the experimental situation. Data processing Comments: After obtaining the metabolic spectrum data of different samples, peak area integration is performed on all metabolic peaks, and integration correction is performed on the same metabolite in different samples. The software used for data processing is not specified in the given text. Software/procedures used for feature assignments: The software used for feature assignments is Analyst 1.6.3. The built-in targeted metabolite database MWDB (Metware database) is used for qualitative identification, based on the retention time (RT), precursor/product ion information, and second-level spectral data. Multiple reaction monitoring (MRM) mode of the triple quadrupole mass spectrometer is used for quantitative analysis. The MRM mode filters out interfering ions by selecting precursor ions and a characteristic product ion through the triple quadrupole mass spectrometer, providing more accurate and reproducible results. |
| Ion Mode: | POSITIVE |
| MS ID: | MS004282 |
| Analysis ID: | AN004535 |
| Instrument Name: | SCIEX QTRAP 6500+ |
| Instrument Type: | Triple quadrupole |
| MS Type: | ESI |
| MS Comments: | Negative ionization mode was used for the analysis, with an electrospray ionization (ESI) temperature of 500°C and a mass spectrometry voltage of 5500 V. Gas pressure of ion source I (GS I) was set at 55 psi, and gas pressure of ion source II (GS II) was set at 60 psi. Collision-activated dissociation (CAD) parameter was set to high, and curtain gas (CUR) pressure was set at 25 psi. The declustering potential (DP) and collision energy (CE) were optimized according to the sample type. Data processing Comments: After obtaining the metabolic spectrum data of different samples, peak area integration is performed on all metabolic peaks, and integration correction is performed on the same metabolite in different samples. Software/procedures used for feature assignments: The software used for feature assignments is Analyst 1.6.3. The built-in targeted metabolite database MWDB (Metware database) is used for qualitative identification, based on the retention time (RT), precursor/product ion information, and second-level spectral data. Multiple reaction monitoring (MRM) mode of the triple quadrupole mass spectrometer is used for quantitative analysis. The MRM mode filters out interfering ions by selecting precursor ions and a characteristic product ion through the triple quadrupole mass spectrometer, providing more accurate and reproducible results. |
| Ion Mode: | NEGATIVE |
