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.

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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.

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Study IDST002787
Study TitleMetabolomic analysis of gut metabolites in colorectal cancer patients: correlation with disease development and outcome
Study SummaryIn 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
DepartmentSchool of Medicine
LaboratoryHubei Province Key Laboratory of Occupational Hazard Identification and Control
Last NameXie
First NameZhufu
AddressNo.2 Huangjiahu Road, Hongshan District, Wuhan City, Hubei Province, China
Emailxiezhufu2020@outlook.com
Phone18171407470
Submit Date2023-05-07
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2024-07-01
Release Version1
Zhufu Xie Zhufu Xie
https://dx.doi.org/10.21228/M85X48
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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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 ABI Sciex 6500+ QTrap ABI Sciex 6500+ QTrap
Ion Mode POSITIVE NEGATIVE
Units Peak area Peak Area

MS:

MS ID:MS004281
Analysis ID:AN004534
Instrument Name:ABI Sciex 6500+ QTrap
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:ABI Sciex 6500+ QTrap
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
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