scholarly journals MetaboKit: a comprehensive data extraction tool for untargeted metabolomics

2020 ◽  
Vol 16 (5) ◽  
pp. 436-447 ◽  
Author(s):  
Pradeep Narayanaswamy ◽  
Guoshou Teo ◽  
Jin Rong Ow ◽  
Adam Lau ◽  
Philipp Kaldis ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Software Package ◽  
Data Extraction ◽  
Untargeted Metabolomics ◽  
Relative Quantification ◽  
Compound Identification ◽  
Comprehensive Data ◽  
Data Extraction Tool ◽  
Metabolomics Analysis

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis.

MET-IDEA:  Data Extraction Tool for Mass Spectrometry-Based Metabolomics

2006 ◽  
Vol 78 (13) ◽  
pp. 4334-4341 ◽  
Author(s):  
Corey D. Broeckling ◽  
Indira R. Reddy ◽  
Anthony L. Duran ◽  
Xuechun Zhao ◽  
Lloyd W. Sumner
Keyword(s):  
Mass Spectrometry ◽  
Data Extraction ◽  
Data Extraction Tool

The eShopmonitor: A comprehensive data extraction tool for monitoring Web sites

2004 ◽  
Vol 48 (5.6) ◽  
pp. 679-692 ◽  
Author(s):  
N. Agrawal ◽  
R. Ananthanarayanan ◽  
R. Gupta ◽  
S. Joshi ◽  
R. Krishnapuram ◽  
...  
Keyword(s):  
Web Sites ◽  
Data Extraction ◽  
Comprehensive Data ◽  
Data Extraction Tool

scholarly journals Metabolomics Approach for Validation of Self-Reported Ibuprofen and Acetaminophen Use

Metabolites ◽  
2018 ◽  
Vol 8 (4) ◽  
pp. 55
Author(s):  
Kristine Dennis ◽  
Brian Carter ◽  
Susan Gapstur ◽  
Victoria Stevens
Keyword(s):  
Mass Spectrometry ◽  
Self Report ◽  
Untargeted Metabolomics ◽  
Plasma Samples ◽  
Serum Samples ◽  
Over The Counter ◽  
Blood Samples ◽  
Cutoff Value ◽  
Analgesic Use ◽  
Metabolomics Analysis

Over-the-counter analgesic use is common and is typically assessed through self-report; therefore, it is subject to misclassification. Detection of drug metabolites in biofluids offers a viable tool for validating self-reported analgesic use. Thus, the aim of this study was to determine the utility of a metabolomics approach for the validation of acetaminophen and ibuprofen use in blood samples. Untargeted mass spectrometry-based metabolomics analysis was conducted in serum samples from 1547 women and plasma samples from 556 men. The presence of two metabolites each for acetaminophen and ibuprofen at levels at or above a defined cutoff value was used to determine concordance with self-reported use. For acetaminophen use based on the presence of both acetaminophen and acetamidophenylglucuronide, concordance was 98.5–100% among individuals reporting use today, and 79.8–91.4% for those reporting never or rare use. Ibuprofen use based on the presence of both carboxyibuprofen and hydroxyibuprofen resulted in concordance of 51.3–52.5% for individuals reporting use today and 99.4–100% for those reporting never or rare use. Our findings suggest that an untargeted metabolomics approach in blood samples may be useful for validating self-reported acetaminophen use. However, this approach appears unlikely to be suitable for validating ibuprofen use.

scholarly journals Untargeted Metabolomics Combined with Bioassay Reveals the Change in Critical Bioactive Compounds during the Processing of Qingzhuan Tea

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6718
Author(s):  
Peng-Cheng Zheng ◽  
Chun-Yin Qin ◽  
Pan-Pan Liu ◽  
Lin Feng ◽  
Tie-Jun Ling ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Correlation Analysis ◽  
Tandem Mass Spectrometry ◽  
Untargeted Metabolomics ◽  
Flavonoid Glycosides ◽  
Tandem Mass ◽  
Inhibitory Effects ◽  
Long Time ◽  
Metabolomics Analysis

Qingzhuan tea (QZT) is a typical Chinese dark tea that has a long-time manufacturing process. In the present study, liquid chromatography coupled with tandem mass spectrometry was used to study the chemical changes of tea samples during QZT processing. Untargeted metabolomics analysis revealed that the pile-fermentation and turnover (post-fermentation, FT) was the crucial stage in transforming the main compounds of QZT, whose contents of flavan-3-ols and flavonoids glycosides were decreased significantly. The bioactivities, including the antioxidant capacities and inhibitory effects on α-amylase and α-glucosidase, were also reduced after the FT process. It was suggested that although the QZT sensory properties improved following pile-fermentation and aging, the bioactivities remained restrained. Correlation analysis indicated that the main galloylated catechins and flavonoid glycosides were highly related to their antioxidant capacity and inhibitory effects on α-amylase and α-glucosidase.

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