A data processing pipeline for petroleomics based on liquid chromatography-high resolution mass spectrometry

Xia, Yueyi; Wang, Xiaoxiao; Ma, Can; Wang, Xinxin; Zhao, Chunxia; Zhao, Xinjie; Zhang, Zhanquan; Yu, Yang; Lin, Xiaohui; Lu, Xin; Xu, Guowang

doi:10.1016/j.chroma.2022.463194

Cited by 3 publications

(3 citation statements)

References 39 publications

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“…Differential metabolites were screened based on the thresholds of VIP >1.5, p < 0.05 and |fold‐change|(FC) >2 (Liu et al., 2022). Differential metabolites were identified at the following four steps (Xia et al., 2022). First, mass–charge ratio ( m/z ) of target compounds was aligned against the Human Metabolome Database (http://www.hmdb.ca) and Lipid Maps database (http://www.lipidmaps.org) with 5 ppm error.…”

Section: Methodsmentioning

confidence: 99%

Identification of lymph node adulteration in minced pork by comprehensive metabolomics and lipidomics approach based on UPLC/LTQ‐Orbitrap MS

Wang,

Jiang,

et al. 2024

Journal of Food Science

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The deliberate pork adulteration with lymph nodes is a common adulteration phenomenon, and it poses a serious threat to public health and food safety. An untargeted metabolomics and lipidomics approach based on ultrahigh performance liquid chromatography coupled with linear ion trap quadrupole‐Orbitrap high resolution mass spectrometry (MS) was used to distinguish lymph nodes from minced pork. The principal component analysis and orthogonal projection to latent structures discriminant analysis models were established with the good of fitness and predictivity. The results showed that there were significant differences in metabolites and lipids between lymph nodes and pork. A total of 16 significantly differentiated metabolites were identified, of which 1‐palmitoylglycerophosphocholine, 12,13‐dihydroxy‐9‐octadecenoic acid, and prostaglandin E2 (PGE2) were positively correlated with lymph node content and were identified as potential markers of lymph nodes. These three markers were combined to create a binary logistic regression model, and a combined‐factor exceeding 0.75 was ultimately identified as a marker for pork adulteration with lymph nodes. The desorption electrospray ionization‐MS images showed that PGE2 had a higher relative abundance in the lymph node region than in adjacent non‐lymph node regions, indicating that PGE2 was a marker that contributed significantly for identifying lymph nodes adulteration into pork. Our results provide a theoretical basis for identifying lymph node adulteration, which will contribute to combating fraud in the meat industry.

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Section: Methodsmentioning

confidence: 99%

Identification of lymph node adulteration in minced pork by comprehensive metabolomics and lipidomics approach based on UPLC/LTQ‐Orbitrap MS

Wang,

Jiang,

et al. 2024

Journal of Food Science

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“…Nevertheless, the retention time information provided by the chromatographic system has not been effectively utilized. 14 Moreover, the conventional analysis of high-resolution MS data of petroleum primarily relies on the structural characteristics of the molecules present in the crude oil, including the heteroatom type of compounds, the value of equivalent double bond number (DBE), and the distribution of carbon number. 15 Consequently, the corresponding relationship between DBE and carbon number in different heteroatom types is established.…”

Section: Introductionmentioning

confidence: 99%

“…Xia et al proposed optimal chromatographic and mass spectrometric parameters and internal mass calibration methods for Orbitrap MS with electrospray ionization (ESI). Nevertheless, the retention time information provided by the chromatographic system has not been effectively utilized …”

Section: Introductionmentioning

confidence: 99%

Characterization of Differential Markers among Crude Oil Samples Using UPLC-QE-MS/MS and Multivariate Statistical Analysis

Wang

Zuo

Gao³

et al. 2023

Energy Fuels

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In this study, we utilized ultra-high-performance liquid chromatography–Q Exactive plus Orbitrap mass spectrometry (to analyze the compounds in crude oil samples from two different reservoirs and proposed a novel analytical approach. The new method encompasses three-dimensional visualization of mass spectrometry (MS) data, various multivariate statistical analyses, and a combination of multivariate statistical and conventional analytical methods. The results revealed that the differential markers of the two groups of crude oil samples were primarily concentrated in N1, N1O1, and N1O1S1 compounds, with four-ring alkaline nitrogen-containing compounds such as benzacridines and highly condensed alkaline nitrogen-containing compounds serving as the best differential markers for distinguishing the two groups of crude oil samples. Furthermore, we discussed the application value of this method in petroleum-contaminated groundwater. This method demonstrates the potential and application value of multivariate statistical methods in the analysis of high-resolution MS data of crude oil.

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In-depth characterization of nitrogen heterocycles of petroleum by liquid chromatography-energy-resolved high resolution tandem mass spectrometry

Xia

Sun²,

Zhao³

et al. 2022

Talanta

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A data processing pipeline for petroleomics based on liquid chromatography-high resolution mass spectrometry

Cited by 3 publications

References 39 publications

Identification of lymph node adulteration in minced pork by comprehensive metabolomics and lipidomics approach based on UPLC/LTQ‐Orbitrap MS

Identification of lymph node adulteration in minced pork by comprehensive metabolomics and lipidomics approach based on UPLC/LTQ‐Orbitrap MS

Characterization of Differential Markers among Crude Oil Samples Using UPLC-QE-MS/MS and Multivariate Statistical Analysis

In-depth characterization of nitrogen heterocycles of petroleum by liquid chromatography-energy-resolved high resolution tandem mass spectrometry

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