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

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR001737
Project DOI:doi: 10.21228/M85X48
Project Title:Metabolomic analysis of gut metabolites in colorectal cancer patients: correlation with disease development and outcome
Project 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
Email:xiezhufu2020@outlook.com
Phone:18171407470

Subject:

Subject ID:SU002894
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606

Factors:

Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id local_sample_id Group type Sex
SA298987CRA019Colorectal adenoma Female
SA298988CRA002Colorectal adenoma Female
SA298989CRA026Colorectal adenoma Female
SA298990CRA014Colorectal adenoma Female
SA298991CRA023Colorectal adenoma Female
SA298992CRA010Colorectal adenoma Female
SA298993CRA004Colorectal adenoma Female
SA298994CRA008Colorectal adenoma Female
SA298995CRA009Colorectal adenoma Female
SA298996CRA027Colorectal adenoma Female
SA298997CRA013Colorectal adenoma Female
SA298998CRA022Colorectal adenoma Female
SA298999CRA036Colorectal adenoma Female
SA299000CRA033Colorectal adenoma Female
SA299001CRA035Colorectal adenoma Male
SA299002CRA011Colorectal adenoma Male
SA299003CRA012Colorectal adenoma Male
SA299004CRA034Colorectal adenoma Male
SA299005CRA007Colorectal adenoma Male
SA299006CRA003Colorectal adenoma Male
SA299007CRA037Colorectal adenoma Male
SA299008CRA005Colorectal adenoma Male
SA299009CRA006Colorectal adenoma Male
SA299010CRA032Colorectal adenoma Male
SA299011CRA030Colorectal adenoma Male
SA299012CRA029Colorectal adenoma Male
SA299013CRA024Colorectal adenoma Male
SA299014CRA025Colorectal adenoma Male
SA299015CRA021Colorectal adenoma Male
SA299016CRA020Colorectal adenoma Male
SA299017CRA015Colorectal adenoma Male
SA299018CRA016Colorectal adenoma Male
SA299019CRA018Colorectal adenoma Male
SA299020CRA031Colorectal adenoma Male
SA299021CRA028Colorectal adenoma Male
SA299022CRA017Colorectal adenoma Male
SA299023CRA001Colorectal adenoma Male
SA299024CRC015Colorectal cancer Female
SA299025CRC014Colorectal cancer Female
SA299026CRC019Colorectal cancer Female
SA299027CRC001Colorectal cancer Female
SA299028CRC012Colorectal cancer Female
SA299029CRC008Colorectal cancer Female
SA299030CRC003Colorectal cancer Female
SA299031CRC004Colorectal cancer Female
SA299032CRC007Colorectal cancer Female
SA299033CRC023Colorectal cancer Female
SA299034CRC011Colorectal cancer Female
SA299035CRC005Colorectal cancer Female
SA299036CRC026Colorectal cancer Female
SA299037CRC027Colorectal cancer Female
SA299038CRC025Colorectal cancer Female
SA299039CRC031Colorectal cancer Female
SA299040CRC009Colorectal cancer Male
SA299041CRC010Colorectal cancer Male
SA299042CRC032Colorectal cancer Male
SA299043CRC033Colorectal cancer Male
SA299044CRC002Colorectal cancer Male
SA299045CRC024Colorectal cancer Male
SA299046CRC034Colorectal cancer Male
SA299047CRC030Colorectal cancer Male
SA299048CRC006Colorectal cancer Male
SA299049CRC035Colorectal cancer Male
SA299050CRC020Colorectal cancer Male
SA299051CRC021Colorectal cancer Male
SA299052CRC029Colorectal cancer Male
SA299053CRC018Colorectal cancer Male
SA299054CRC022Colorectal cancer Male
SA299055CRC028Colorectal cancer Male
SA299056CRC013Colorectal cancer Male
SA299057CRC017Colorectal cancer Male
SA299058CRC016Colorectal cancer Male
SA299059HC026Heathy control Female
SA299060HC012Heathy control Female
SA299061HC027Heathy control Female
SA299062HC015Heathy control Female
SA299063HC019Heathy control Female
SA299064HC018Heathy control Female
SA299065HC017Heathy control Female
SA299066HC016Heathy control Female
SA299067HC021Heathy control Female
SA299068HC025Heathy control Female
SA299069HC002Heathy control Female
SA299070HC001Heathy control Female
SA299071HC024Heathy control Female
SA299072HC003Heathy control Female
SA299073HC004Heathy control Female
SA299074HC020Heathy control Female
SA299075HC006Heathy control Female
SA299076HC009Heathy control Female
SA299077HC029Heathy control Male
SA299078HC030Heathy control Male
SA299079HC028Heathy control Male
SA299080HC005Heathy control Male
SA299081HC010Heathy control Male
SA299082HC008Heathy control Male
SA299083HC007Heathy control Male
SA299084HC011Heathy control Male
SA299085HC013Heathy control Male
SA299086HC022Heathy control Male
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Collection:

Collection ID:CO002887
Collection Summary:We prospectively collected fecal samples from patients who underwent colonoscopy and histopathological examination at the Department of Gastroenterology, Affiliated Tianyou Hospital, Wuhan University of Science and Technology, from January 2017 to December 2017. We divided the subjects into three groups: patients with colorectal adenocarcinoma (n=35) were classified into the colorectal cancer (CRC) group, patients with colorectal adenoma (n=37) were classified into the adenoma (CRA) group, and recruited patients without colorectal pathology (n=30) were recorded as the healthy control (HC) group. Participants who had taken antibiotics or microecological drugs within two months prior to enrollment were excluded, as were subjects with bowel infections, gastrointestinal symptoms, hypertension, heart disease, diabetes, or a history of colonoscopy, adjuvant radiotherapy, or surgical treatment prior to sampling. The study was approved by the hospital ethics committee, and all subjects provided informed consent. CRC patients were followed up, and their survival data were collected during the follow-up period.
Sample Type:Feces

Treatment:

Treatment ID:TR002903
Treatment Summary:we conducted targeted metabolomic sequencing on fecal samples from 35 CRC patients, 37 colorectal adenoma patients (CRA), and 30 healthy controls (HC) to identify metabolite biomarkers.

Sample Preparation:

Sampleprep ID:SP002900
Sampleprep Summary:The fecal samples were stored at -80°C until required and then thawed on ice prior to extraction. 400 µL of methanol was added to 20 mg of each sample, and each sample was blended in a blender for 3 minutes. The blended samples were then centrifuged at 12,000 rpm for 10 minutes at 4°C. The supernatant from each sample was collected and subjected to a second centrifugation at 12,000 rpm for 3 minutes at 4°C. The supernatant obtained after the second centrifugation was extracted for liquid chromatography tandem mass spectrometry (LC-MS/MS) analysis. The data acquisition instrumentation system primarily consisted of ultra-high liquid chromatography (UPLC) and tandem mass spectrometry (MS/MS).

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

Chromatography:

Chromatography ID:CH003407
Instrument Name:ExionLC AD
Column Name:Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
Column Temperature:40 °C
Flow Gradient:95:5 V/V at 0 min, 10:90 V/V at 11.0 min, 10:90 V/V at 12.0 min, 95:5 V/V at 12.1 min, 95:5 V/V at 14.0 min
Flow Rate:0.4 mL/min
Solvent A:100% water; 0.1% formic acid
Solvent B:100% acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase

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
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