Summary of Study ST004188

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 PR002641. The data can be accessed directly via it's Project DOI: 10.21228/M88K1M 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 IDST004188
Study TitleDiscovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: Urine targeted
Study TypeObservational study
Study SummaryIn order to explore the metabolic differences between the two main traditional Chinese medicine syndromes of gallstones - "Liver Qi Stagnation" (LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed three targeted metabolomics methods for the analysis of urine. Our aim was to identify objective biomarkers in urine for the differentiation of the diseases and to elucidate the underlying biological basis. A total of 204 metabolites were collected from the urine.
Institute
The First Affiliated Hospital of Dalian Medical University
LaboratoryLaboratory of Integrative Medicine
Last NameZhang
First NameYunshu
AddressNo.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province
Emailzys1986062186@163.com
Phone+86-411-83635863
Submit Date2025-08-21
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2025-09-17
Release Version1
Yunshu Zhang Yunshu Zhang
https://dx.doi.org/10.21228/M88K1M
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR002641
Project DOI:doi: 10.21228/M88K1M
Project Title:Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: An Integrated Study Using Non-targeted and Targeted Metabolomics
Project Summary:In order to explore the metabolic differences between the two major traditional Chinese medicine disorders related to gallstones, namely "Liver Qi Stagnation" (LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed a comprehensive metabolomics approach on serum and urine. Our aim was to identify objective biomarkers in the serum and urine to achieve the differentiation of the disorders and to elucidate the underlying biological basis.
Institute:First Affiliated Hospital of Dalian Medical University
Last Name:Zhang
First Name:Yunshu
Address:No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, Xigang District, Dalian City, Liaoning Province, 116000, China
Email:zys196062186@163.com
Phone:0411-93635863

Subject:

Subject ID:SU004340
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606
Age Or Age Range:20-74
Gender:Male and female
Human Trial Type:No-intervention
Human Lifestyle Factors:N/A
Human Medications:No-medication
Human Prescription Otc:No-prescription
Human Smoking Status:N/A
Human Alcohol Drug Use:N/A
Human Nutrition:Gneral nutrition

Factors:

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

mb_sample_id local_sample_id Sample source Factor
SA483191DZN9Urine Health
SA483192DZN18Urine Health
SA483193DZN16Urine Health
SA483194DZN15Urine Health
SA483195DZN13Urine Health
SA483196DZN12Urine Health
SA483197DZN11Urine Health
SA483198DZN10Urine Health
SA483199DZN8Urine Health
SA483200DZN20Urine Health
SA483201DZN7Urine Health
SA483202DZN6Urine Health
SA483203DZN5Urine Health
SA483204DZN4Urine Health
SA483205DZN3Urine Health
SA483206DZN2Urine Health
SA483207DZN1Urine Health
SA483208DZN19Urine Health
SA483209DZN17Urine Health
SA483210DZN21Urine Health
SA483211DZN32Urine Health
SA483212UQC5Urine Health
SA483213UQC4Urine Health
SA483214UQC3Urine Health
SA483215UQC2Urine Health
SA483216UQC1Urine Health
SA483217DZN22Urine Health
SA483218DZN34Urine Health
SA483219DZN33Urine Health
SA483220DZN35Urine Health
SA483221DZN31Urine Health
SA483222DZN25Urine Health
SA483223DZN29Urine Health
SA483224DZN24Urine Health
SA483225DZN23Urine Health
SA483226DZN26Urine Health
SA483227DZN27Urine Health
SA483228DZN28Urine Health
SA483259SRN12Urine Liver-Gallbladder Damp-Heat
SA483260SRN18Urine Liver-Gallbladder Damp-Heat
SA483261SRN17Urine Liver-Gallbladder Damp-Heat
SA483262SRN16Urine Liver-Gallbladder Damp-Heat
SA483263SRN15Urine Liver-Gallbladder Damp-Heat
SA483264SRN3Urine Liver-Gallbladder Damp-Heat
SA483265SRN11Urine Liver-Gallbladder Damp-Heat
SA483266SRN9Urine Liver-Gallbladder Damp-Heat
SA483267SRN8Urine Liver-Gallbladder Damp-Heat
SA483268SRN6Urine Liver-Gallbladder Damp-Heat
SA483269SRN4Urine Liver-Gallbladder Damp-Heat
SA483270SRN21Urine Liver-Gallbladder Damp-Heat
SA483271SRN20Urine Liver-Gallbladder Damp-Heat
SA483272SRN34Urine Liver-Gallbladder Damp-Heat
SA483273SRN22Urine Liver-Gallbladder Damp-Heat
SA483274SRN24Urine Liver-Gallbladder Damp-Heat
SA483275SRN25Urine Liver-Gallbladder Damp-Heat
SA483276SRN27Urine Liver-Gallbladder Damp-Heat
SA483277SRN28Urine Liver-Gallbladder Damp-Heat
SA483278SRN29Urine Liver-Gallbladder Damp-Heat
SA483279SRN30Urine Liver-Gallbladder Damp-Heat
SA483280SRN31Urine Liver-Gallbladder Damp-Heat
SA483281SRN32Urine Liver-Gallbladder Damp-Heat
SA483282SRN33Urine Liver-Gallbladder Damp-Heat
SA483283SRN36Urine Liver-Gallbladder Damp-Heat
SA483284SRN37Urine Liver-Gallbladder Damp-Heat
SA483285SRN38Urine Liver-Gallbladder Damp-Heat
SA483286SRN1Urine Liver-Gallbladder Damp-Heat
SA483229QZN24Urine Liver Qi Stagnation
SA483230QZN33Urine Liver Qi Stagnation
SA483231QZN31Urine Liver Qi Stagnation
SA483232QZN30Urine Liver Qi Stagnation
SA483233QZN29Urine Liver Qi Stagnation
SA483234QZN28Urine Liver Qi Stagnation
SA483235QZN27Urine Liver Qi Stagnation
SA483236QZN26Urine Liver Qi Stagnation
SA483237QZN25Urine Liver Qi Stagnation
SA483238QZN23Urine Liver Qi Stagnation
SA483239QZN5Urine Liver Qi Stagnation
SA483240QZN12Urine Liver Qi Stagnation
SA483241QZN1Urine Liver Qi Stagnation
SA483242QZN2Urine Liver Qi Stagnation
SA483243QZN3Urine Liver Qi Stagnation
SA483244QZN4Urine Liver Qi Stagnation
SA483245QZN6Urine Liver Qi Stagnation
SA483246QZN8Urine Liver Qi Stagnation
SA483247QZN10Urine Liver Qi Stagnation
SA483248QZN11Urine Liver Qi Stagnation
SA483249QZN13Urine Liver Qi Stagnation
SA483250QZN14Urine Liver Qi Stagnation
SA483251QZN15Urine Liver Qi Stagnation
SA483252QZN16Urine Liver Qi Stagnation
SA483253QZN17Urine Liver Qi Stagnation
SA483254QZN18Urine Liver Qi Stagnation
SA483255QZN19Urine Liver Qi Stagnation
SA483256QZN20Urine Liver Qi Stagnation
SA483257QZN21Urine Liver Qi Stagnation
SA483258QZN22Urine Liver Qi Stagnation
Showing results 1 to 96 of 96

Collection:

Collection ID:CO004333
Collection Summary:In this study, 91 participants were recruited, comprising 33 healthy controls (HC), 30 cholelithiasis patients with LQS syndrome, and 28 with LGDH syndrome. Serum and urine samples were analyzed using a two-pronged strategy.
Sample Type:Urine
Collection Method:Fasting blood samples were collected in the additive-free sterile glass and stand at room temprature for 1h. Then, serum samples were obtained by centrifugation at 3500rpm under 4 ℃ for 15min and dispensed into ep tubes, storing at -80 ℃ until analysis.
Collection Location:The First Affiliated Hospital of Dalian Medical University
Collection Frequency:Once
Collection Duration:July 2022 to November 2022
Volumeoramount Collected:1ml
Storage Conditions:-80℃

Treatment:

Treatment ID:TR004349
Treatment Summary:No treatment was involved in this study.

Sample Preparation:

Sampleprep ID:SP004346
Sampleprep Summary:Samples were prepared by three seperate protocols. Among them, the first one was for amine acids and nucleosides, the second one was for bile acids and fatty acids, the third was for bacteria-derived metabolites, Details are shown in the uploaded file.
Processing Storage Conditions:Room temperature

Chromatography:

Chromatography ID:CH005281
Chromatography Summary:Amine acids and nucleosides were separated on an Acquity UPLC BEH Amide column (1.7 μm, 2.1mm × 100 mm, Waters). The mobile phase was consisting of acetonitrile-water solution (9:1) as phase A, and acetonitrile-water solution (5:5) as phase B with 10 mM ammonium formate and 1% formic acid as additives in both phases. The binary gradient condition was set as follows: 0-0.5 min at 0% B, 0.5-12.0 min from 0 to 40%, 12.0-15.0 min from 40% to 70%, 15.0-16.0 min at 70%, 16.0-17.0 min from 70% to 0%B with additional 3 min for re-equilibration. The column was kept at 50 °C and the total flow rate was set at 0.3 mL/min.
Methods ID:M1
Instrument Name:Shimadzu 20AD
Column Name:Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um)
Column Temperature:50
Flow Gradient:0-0.5 min at 0% B, 0.5-12.0 min from 0 to 40%B, 12.0-15.0 min from 40% to 70%B, 15.0-16.0 min at 70%B, 16.0-17.0 min from 70% to 0%B with additional 3 min for re-equilibration.
Flow Rate:0.3 mL/min
Solvent A:90% acetonitrile/10% water; 10 mM ammonium formate; 0.1% formic acid
Solvent B:50% acetonitrile/50% water; 10 mM ammonium formate; 0.1% formic acid
Chromatography Type:HILIC
  
Chromatography ID:CH005282
Chromatography Summary:The separation was performed using a Hypersil GOLD column (1.9 μm, 2.1 mm × 100 mm, Thermo) at a column temperature of 50 °C. The mobile phase consisted of 2 mM ammonium acetate in water (A), and acetonitrile (B). The binary gradient condition was optimized as follows: 0-0.5 min at 17% B, 0.5-12.0 min from 17% to 30%, 12.0-15.5 min from 30% to 55%, 15.5-16.5 min at 55%, and 24.5-27.0 min at 95% with another 3 min for equilibration with total flow rate set at 0.4 mL/min.
Methods ID:M2
Instrument Name:Shimadzu 20AD
Column Name:Thermo Hypersil GOLD aQ C18 (100 x 2.1mm,1.9um)
Column Temperature:50
Flow Gradient:0-0.5 min at 17% B, 0.5-12.0 min from 17% to 30%B, 12.0-15.5 min from 30% to 55%B, 15.5-16.5 min at 55%B, and 24.5-27.0 min at 95%B with another 3 min for equilibration.
Flow Rate:0.4 mL/min
Solvent A:100% water; 2 mM ammonium acetate
Solvent B:100% acetonitrile; 2 mM ammonium acetate
Chromatography Type:Reversed phase
  
Chromatography ID:CH005283
Chromatography Summary:Bacteria-derived metabolites were separated on a PFP C18 column (2 μm, 2.1mm × 100 mm, ACE). The mobile phase was consisting of 0.01% formic acid -water solution (phase A) and acetonitrile (phase B). The binary gradient condition was set as follows: 0-1.0 min at 5% B, 1.0-9.0 min from 5 to 75%, 9.0-9.5 min from 75% to 95%, 9.5-12.0 min at 95%, 12.5 min at 5%B with 2.5 min for re-equilibration and the column was maintained at 40 °C. The total flow rate was set at 0.3 mL/min.
Methods ID:M4
Instrument Name:Shimadzu 20AD
Column Name:ACE Excel 2 C18-PFP (100 x 2.1mm,2um)
Column Temperature:40
Flow Gradient:0-1min 5%B; 1-9min 5%-75%B; 9-9.5min 75%-95%B; 9.5-12min 95%B; 12-12.5min 95%B-5%B
Flow Rate:0.3 mL/min
Solvent A:100% water; 0.01% formic acid
Solvent B:100% acetonitrile
Chromatography Type:Reversed phase

Analysis:

Analysis ID:AN006956
Analysis Type:MS
Chromatography ID:CH005281
Num Factors:3
Num Metabolites:111
Units:ng/ml
  
Analysis ID:AN006957
Analysis Type:MS
Chromatography ID:CH005282
Num Factors:3
Num Metabolites:53
Units:ng/ml
  
Analysis ID:AN006958
Analysis Type:MS
Chromatography ID:CH005283
Num Factors:3
Num Metabolites:40
Units:ng/ml
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