Challenges in Analysis of Hydrophilic Metabolites Using Chromatography Coupled with Mass Spectrometry

Hu, Qingyu; Tang, Huiru; Wang, Yulan

doi:10.1007/s41664-020-00126-z

Cited by 24 publications

(10 citation statements)

References 213 publications

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“…However, the current method development approach relies on literature and expert trials. The general approach in metabolomics is the use of RP chromatography for lipids and secondary metabolites and the HILIC separation mode for the polar metabolites . We used six LC-MS methods for different classes of metabolites and lipids in both positive and negative ionization modes (Figure a).…”

Section: Results and Discussionmentioning

confidence: 99%

“…Here we provide a well-curated LC-MS/MS library to facilitate confident metabolite annotations from data sets generated on high-resolving Orbitrap instruments using different LC-MS protocols. Because of the inherent variability of chromatographic methods, they cannot be fully standardized and transferred across laboratories, and considerations should be given to the RT variations, even when using similar LC protocols . Although the size of the library is comparatively small compared with other public libraries, it does include spectra for some unique metabolites (Data S1).…”

Section: Results and Discussionmentioning

confidence: 99%

“…The general approach in metabolomics is the use of reversed-phase (RP) chromatography for lipids and secondary metabolites, and HILIC separation mode for the polar metabolites. 31 We used six LC-MS methods for different classes of metabolites and lipids in both positive and negative ionization modes (Figure 3a). These methods can be divided into RP and HILIC with a combination of different buffers and column conditions (Figure 3b; Supplementary Methods).…”

Section: Chromatographic Behavior Of Metabolites and Lipidsmentioning

confidence: 99%

“…However, considerations should be given to the RT variations even when using similar LC protocols due to the inherent variability of chromatographic methods. 31 Although the size of the library is comparatively small compared to other public libraries, it does include spectra for some unique metabolites (Supplementary Information_Unique IDs). We recommend using the library as a complementary resource with other public databases.…”

Section: Limitations Of the Librarymentioning

confidence: 99%

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Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification

et al. 2021

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Liquid chromatography-mass spectrometry(LC-MS)-based untargeted metabolomics studies require highquality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF, an open LC-MS/MS spectral library that currently contains over 1600 fragmentation spectra from 435 authentic standards of endogenous metabolites and lipids. The unique features of the library are presence of chromatographic profiles acquired with different LC-MS methods and coverage of different adduct ions. The library covers many biologically important metabolites with some unique metabolites and lipids as compared to other public libraries. The EMBL-MCF spectral library is created and shared using an in-house developed web-application at https://curatr.mcf.embl.de/. The library is freely available online and also integrated with other mass spectral repositories..

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Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Section: Chromatographic Behavior Of Metabolites and Lipidsmentioning

confidence: 99%

Section: Limitations Of the Librarymentioning

confidence: 99%

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Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification

et al. 2021

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“…Metabolomics analysis can detect the disease-driven alternations of small molecules (< 1,500 Da) in various biological samples, allowing for enhancement in medical diagnosis and precision treatment by discovering specific, perturbed metabolites [1][2][3]. However, the number of widely used metabolic markers in the clinic is finite with the extensive conduction of metabolomics study [4].…”

Section: Introductionmentioning

confidence: 99%

Metabolic network-based identification of plasma markers for non-small cell lung cancer

Guo

Zhao

et al. 2021

Anal Bioanal Chem

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Metabolic markers, offering sensitive information on biological dysfunction, play important roles in diagnosing and treating cancers. However, the discovery of effective markers is limited by the lack of well-established metabolite selection approaches. Here, we propose a network-based strategy to uncover the metabolic markers with potential clinical availability for non-small cell lung cancer (NSCLC). First, an integrated mass spectrometry-based untargeted metabolomics was used to profile the plasma samples from 43 NSCLC patients and 43 healthy controls. We found that a series of 39 metabolites were altered significantly. Relying on the human metabolic network assembled from Kyoto Encyclopedia of Genes and Genomes (KEGG) database, we mapped these differential metabolites to the network and constructed an NSCLC-related disease module containing 23 putative metabolic markers. By measuring the PageRank centrality of molecules in this module, we computationally evaluated the network-based importance of the 23 metabolites and demonstrated that the metabolism pathways of aromatic amino acids and long-chain fatty acids provided potential molecular targets of NSCLC (i.e., IL4l1 and ACOT2). Combining network-based ranking and support-vector machine modeling, we further found a panel of eight metabolites (i.e., pyruvate, tryptophan, and palmitic acid) that showed a high capability to differentiate patients from controls (accuracy > 97.7%). In summary, we present a meaningful network method for metabolic marker discovery and have identified eight strong candidate metabolites for NSCLC diagnosis.

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Magnetic covalent‐organic frameworks‐based extraction followed by UHPLC‐MS/MS for determination and pharmacokinetic study of trace angoroside C in rat plasma after oral administration of Xuanbo Shuangsheng Granule

Cao

Zhu

et al. 2022

J of Separation Science

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The composition of the traditional Chinese medicine compound preparation is complex, while the content of each active ingredient is extremely low, which brings difficulties to the plasma concentration detection. In this study, the magnetic covalent-organic frameworks were synthesized by a simple one-step Schiff base reaction and applied for the specific extraction of trace angoroside C in rat plasma prior to ultra-high-performance liquid chromatography-tandem mass spectrometry detection. The synthesized magnetic covalent-organic frameworks have high magnetic responsiveness (35.67 emu⋅g -1 ), large surface area (110.9 m 2 ⋅g -1 ), and strong stability. The as-prepared material can quickly extract angoroside C from plasma with high extraction efficiency, be easily separated with a magnet afterward, and can be reused for at least five times. The established method was systematically validated showing good linearity (0.1-5 ng⋅ml -1 ), low limit of quantification (0.1 ng⋅ml -1 ), good accuracy (93.18-105.36%), and good precision (percentage relative standard deviation 3.60-10.90%). Finally, the method was used to the pharmacokinetic study of trace angoroside C in rats after oral administration of Xuanbo Shuangsheng Granule.

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Challenges in Analysis of Hydrophilic Metabolites Using Chromatography Coupled with Mass Spectrometry

Cited by 24 publications

References 213 publications

Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification

Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification

Metabolic network-based identification of plasma markers for non-small cell lung cancer

Magnetic covalent‐organic frameworks‐based extraction followed by UHPLC‐MS/MS for determination and pharmacokinetic study of trace angoroside C in rat plasma after oral administration of Xuanbo Shuangsheng Granule

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