Summary of Study ST003026

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 PR001880. The data can be accessed directly via it's Project DOI: 10.21228/M8Q72K 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 IDST003026
Study TitleUntargeted Metabolomics Reveals Unique Biomolecular Signatures in Overweight and Obesity Using UHPLC-ESI-QTOF-MS Analysis
Study TypeLC/MS/MS
Study SummaryAims: Obesity poses a multifaceted challenge to global public health, impacting individuals and society in various ways. Apart from the heightened susceptibility to chronic conditions such as diabetes, cardiovascular diseases, obesity significantly escalates healthcare costs. Effective public health strategies are essential for addressing issues related to early detection, diagnosis, and personalized treatment plans. This emphasizes the crucial need for a deep understanding of biochemical pathways, patient monitoring, and prognosis. In this context, metabolomics has become a valuable approach, focusing on the identification of metabolites in biofluids and tissues. Main Methods: In this study, an untargeted metabolomics-based method was employed to investigate metabolomic changes and their relationship to pathways in overweight and obese individuals. Plasma samples were collected from 29 healthy individuals with normal weight, 17 overweight individuals, and 28 obese individuals who met the inclusion criteria for the study. The plasma samples were analyzed using highly sensitive ultra-high-performance liquid chromatography electrospray ionization quadrupole time-of-flight mass spectrometry. Results: Pantothenic acid and L-proline showed increased levels in the overweight group, whereas phenylacetaldehyde and glycerophosphocholine were notably decreased compared to the normal weight group. Conversely, the obese group exhibited elevated levels of specific metabolites, including L-leucine, L-tryptophan, phenylalanine, and tyrosine. On the contrary, the obese group demonstrated decreased levels of other metabolites such as 2,3-Diaminopropionic acid, and phenylacetaldehyde. Additionally, significant changes in metabolic pathways, such as pantothenate and CoA biosynthesis, and beta-alanine metabolism, were observed in the overweight group. In contrast, the obese group displayed significant alterations in phenylalanine and tyrosine metabolism, tryptophan metabolism, and beta oxidation of very long-chain fatty acids. Conclusion: The present investigation sheds light on the potential diagnostic significance of certain metabolites in obesity and the impact of their level changes on specific metabolic pathways. Additional studies are necessary to confirm the association of these metabolites in obesity and to confirm their diagnostic value.
Institute
Sharjah Institute for Medical Research
DepartmentResearch institute of medical and health science
LaboratoryBiomarker Discovery Group
Last NameFacility
First NameCore
AddressM32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, UAE, Sharjah, 000, United Arab Emirates
Emailtims-tof@sharjah.ac.ae
Phone+971 6 5057656
Submit Date2023-12-25
Raw Data AvailableYes
Raw Data File Type(s)d
Analysis Type DetailLC-MS
Release Date2024-05-28
Release Version1
Core Facility Core Facility
https://dx.doi.org/10.21228/M8Q72K
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Combined analysis:

Analysis ID AN004961
Analysis type MS
Chromatography type Reversed phase
Chromatography system Bruker Elute
Column Hamilton® Intensity Solo 2 C18 column (2.1 × 100 mm, 1.8 µm)
MS Type ESI
MS instrument type QTOF
MS instrument name Bruker timsTOF
Ion Mode POSITIVE
Units AU

MS:

MS ID:MS004701
Analysis ID:AN004961
Instrument Name:Bruker timsTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:For each injection, the parameters of the ESI source were configured as follows: The capillary voltage was adjusted to 4500 V, the flow rate of the drying gas was set at 10.0 l/min with a temperature of 220 °C, and the nebulizer pressure was held steady at 2.2 bar. In the MS2 acquisition phase, the collision energy stepping spanned from 100 to 250%, maintaining a constant value of 20 eV, and an end plate offset of 500 V. To perform the external calibration process, sodium formate served as the calibrant. The acquisition process was divided into two segments: the auto MS scan segment, spanning from 0 to 0.3 minutes, and the auto MS/MS segment, encompassing fragmentation, lasting from 0.3 to 30 minutes. Both segments were executed in the positive mode at a frequency of 12 Hz. The automatic in-run mass scan range covered from 20 to 1300 m/z, with a precursor ion width of ±0.5. Three precursors were chosen per cycle with a cycle time of 0.5 seconds, and the threshold was established at 400 counts. Active exclusion was initiated after three spectra and lifted after 0.2 minutes.The acquired data underwent analysis through MetaboScape® 4.0 software (Bruker Daltonics, Billerica, MA, USA). For the processed data, the T-ReX 2D/3D workflow employed bucketing parameters that included an intensity threshold of 1000, a peak length spanning 7 spectra, and the utilization of peak area for quantification. Mass spectra calibration was executed within the 0-0.3-minute range, utilizing features from a minimum of 50 to 148 samples. The auto MS/MS scan followed the average method, with a retention time range from 0.3 to 25 minutes and a mass range of 50 to 1000 m/z. The LC-QTOF analysis involved duplicate samples obtained from a collective of 74 participants across all groups. After merging these samples, a dataset comprising 3763 unique features was generated. The identification of metabolites was accomplished by aligning the MS/MS spectra and retention time with the HMBD 4.0 database, meticulously crafted to address the specific needs of the metabolomics community. Following filtration using MetaboScape®, a comprehensive set of 85 distinct metabolites was chosen. The peak intensities of each metabolite were employed to construct the quantitative data matrix. Only metabolites demonstrating statistical significance, with a p-value of less than 0.05 and documented in the human metabolome database 4.0 (HMDB), were incorporated into the metabolite datasets. The online website HMDB (https://hmdb.ca/metabolites/HMDB0059911) was used to filter the human metabolites. Following HMDB filtration, 82 unique metabolites remained. The metabolite datasets were exported as CSV files and subsequently imported into the MetaboAnalyst 5.0 software—a comprehensive metabolomics data analysis platform created by McGill University in Montreal, QC, Canada. For sample classification, the sparse partial least squares-discriminant analysis (sPLS-DA) method in MetaboAnalyst was employed to select the most distinguishing features within the studied group. This process aimed to minimize the rate of false positives, and corrections for multiple hypothesis testing were applied using the false discovery rate (FDR) approach. The identification of significantly altered metabolites in the overweight or obese group, as opposed to the normal weight group, was accomplished through a two-tailed independent Student's t-test. This led to the creation of a volcano plot, visually representing the statistical significance and fold change (p<0.05, FC=1.25), highlighting the dysregulation of cellular metabolites for each condition. Furthermore, a one-way analysis of variance (ANOVA) was applied for a comprehensive comparison across multiple groups, encompassing normal weight, overweight, and obese groups. The threshold for significance was p<0.05. Functional Enrichments were constructed using Metaboanalyst (https://www.metaboanalyst.ca). Additionally, MetaboAnalyst 5.0 was utilized for the enrichment metabolite sets, and pathway analysis. Venn diagram was generated using (http://bioinformatics.psb.ugent.be/webtools/Venn/).
Ion Mode:POSITIVE
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