Advances in Separation Methods for Metabolomics and Lipidomics

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31 May 2025

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Topic Information

Dear Colleagues,

The increasing need for novel analytical approaches with higher selectivity, speed and coverage is of utmost importance in metabolomics and lipidomics. The ability to quantify and identify different metabolites and lipids in biospecimes, such as biofluids, tissues and lysates, is crucial for prognostics and diagnostics purposes, and furthermore, high-throughput techniques in the clinical setting are highly desirable. This Topic will be focused on the development, validation and application of original methodologies based on hyphenated methods, such as UHPLC-MS, GC-MS, CE-MS, aimed at the qualitative–quantitative analysis of metabolites and lipids in complex matrices such as cells, plasma, serum, urine and tissue homogenates. Particular attention will be given to method optimization, validation, identification and quantitation of the profiled metabolites and lipids.

Dr. Eduardo Sommella
Dr. Giulia Mazzoccanti
Dr. Emanuela Salviati
Topic Editors

Keywords

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Analytica analytica	-	1.8	2020	17.9 Days	CHF 1000	Submit
Biomolecules biomolecules	4.8	9.4	2011	18.4 Days	CHF 2700	Submit
Metabolites metabolites	3.5	5.7	2011	16.1 Days	CHF 2700	Submit
Molecules molecules	4.2	7.4	1996	15.1 Days	CHF 2700	Submit
Separations separations	2.5	3.0	2014	15.1 Days	CHF 2600	Submit
Spectroscopy Journal spectroscj	-	-	2023	15.0 days *	CHF 1000	Submit

* Median value for all MDPI journals in the second half of 2024.

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Published Papers (4 papers)

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All Analytica Biomolecules Metabolites Molecules Separations Spectroscopy Journal

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Supplementary material:
Supplementary File 1 (ZIP, 1269 KiB)

12 pages, 1972 KiB  

Open AccessArticle

A Novel UHPLC-MS/MS Based Method for Isomeric Separation and Quantitative Determination of Cyanogenic Glycosides in American Elderberry

by Deepak M. Kasote, Zhentian Lei, Clayton D. Kranawetter, Ashley Conway-Anderson, Barbara W. Sumner and Lloyd W. Sumner

Metabolites 2024, 14(7), 360; https://doi.org/10.3390/metabo14070360 - 26 Jun 2024

Cited by 1 | Viewed by 2650

Abstract

LC-MS/MS analyses have been reported as challenging for the reliable separation and quantification of cyanogenic glycosides (CNGs), especially (R)-prunasin and sambunigrin isomers found in American elderberry (Sambucus nigra L. subsp. canadensis (L.) Bolli). Hence, a novel multiple reaction monitoring (MRM)-based [...] Read more.

LC-MS/MS analyses have been reported as challenging for the reliable separation and quantification of cyanogenic glycosides (CNGs), especially (R)-prunasin and sambunigrin isomers found in American elderberry (Sambucus nigra L. subsp. canadensis (L.) Bolli). Hence, a novel multiple reaction monitoring (MRM)-based ultra-high-performance liquid chromatography–tandem mass spectrometry (UHPLC-MS/MS) method was developed and validated in the present study for simultaneous separation and quantification of five CNGs, including amygdalin, dhurrin, linamarin, (R)-prunasin, and (S)-prunasin (commonly referred to as sambunigrin). Initially, the role of ammonium formate was investigated as an aqueous mobile-phase additive in developing MRM-based UHPLC-MS/MS. Later, chromatographic conditions for the resolved separation of (R)-prunasin and sambunigrin were identified. Validation studies confirmed that the developed method has good linearity and acceptable precision and accuracy. A noticeable matrix effect (mainly signal enhancement) was observed in leaf samples only. This method was used to detect and quantify CNGs, including (R)-prunasin and sambunigrin, in leaf and fruit samples of American elderberry. Among the studied CNGs, only (R)-prunasin was detected in the leaf samples. Interestingly, (S)-prunasin (sambunigrin) was not detected in the samples analyzed, even though it has been previously reported in elderberry species. Full article

(This article belongs to the Topic Advances in Separation Methods for Metabolomics and Lipidomics)

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Supplementary File 1 (ZIP, 186 KiB)

25 pages, 5194 KiB  

Open AccessArticle

Multi-Dimensional Liquid Chromatography of Pulse Triacylglycerols with Triple Parallel Mass Spectrometry

by William C. Byrdwell and Hari Kiran Kotapati

Separations 2023, 10(12), 594; https://doi.org/10.3390/separations10120594 - 5 Dec 2023

Cited by 1 | Viewed by 2230

Abstract

We analyzed ten pulses (the dried seeds of legumes), i.e., baby lima beans, black beans, black-eyed peas, butter beans, cranberry beans, garbanzo beans, green split peas, lentils, navy beans, and pinto beans, using three-dimensional liquid chromatography (3D-LC) with parallel second dimensions, LC × [...] Read more.

We analyzed ten pulses (the dried seeds of legumes), i.e., baby lima beans, black beans, black-eyed peas, butter beans, cranberry beans, garbanzo beans, green split peas, lentils, navy beans, and pinto beans, using three-dimensional liquid chromatography (3D-LC) with parallel second dimensions, LC × (LC + LC). We combined non-aqueous reversed-phase (NARP) chromatography as the first dimension separation, ¹D, with argentation UHPLC for separation based on degree and location of unsaturation in the first second dimension, ²D(1), and multi-cycle NARP-UHPLC in the second second dimension, ²D(2). Pulses contained 1.9% to 2.7% lipids, except garbanzo beans, which contained 6.2% lipids. High-resolution, accurate-mass (HRAM) orbitrap mass spectrometry (MS) was used to perform lipidomic analysis of the ²D(2) and percent relative quantification, showing that the most abundant average triacylglycerol (TAG) molecular species across all pulses were PLL at 10.67% and PLLn at 10.45%. Common beans (Phaseolus vulgaris) were clustered together using principal component analysis (PCA), showing the highest levels of linolenic acid, C18:3, in molecular species such as PLnLn, LLnLn, and OLLn, with palmitic (P), C16:0, linoleic (L), 18:2, linolenic (Ln), 18:3, and oleic (O), 18:1, FAs. Calibration curves derived from interweaved sets of regioisomer standards allowed the absolute quantification of 1,2- and 1,3-regioisomers for a subset of TAGs. Full article

(This article belongs to the Topic Advances in Separation Methods for Metabolomics and Lipidomics)

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17 pages, 1287 KiB  

Open AccessArticle

Urinary Free Cortisol Determination and Interferences Studies Using Liquid Chromatography Coupled to Tandem Mass Spectrometry after On-Line Solid Phase Extraction Based on Turboflow^TM Chromatography

by Fidéline Bonnet-Serrano, Samir Nakib, Corinne Zientek, Laurence Guignat, Jean Guibourdenche, Jerôme Bertherat and Marie-Claude Menet

Metabolites 2023, 13(10), 1063; https://doi.org/10.3390/metabo13101063 - 9 Oct 2023

Viewed by 1765

Abstract

(1) A 24 h urinary free cortisol (UFF) is one of the first-line exams recommended for the diagnosis of Cushing’s syndrome. In a hospital hormonology department, this activity can exceed several hundred dosages per week. The UFF is generally determined via an immunoassay [...] Read more.

(1) A 24 h urinary free cortisol (UFF) is one of the first-line exams recommended for the diagnosis of Cushing’s syndrome. In a hospital hormonology department, this activity can exceed several hundred dosages per week. The UFF is generally determined via an immunoassay with an automate using a chemiluminescence or electrochemiluminescence detection system. To increase the cortisol concentration in the analyzed sample, the automated analysis is preceded by urine extraction, which does not prevent there from being some interferences due to other steroids with close structures. (2) This paper describes the development of on-line solid phase extraction coupled to liquid chromatography and mass spectrometry for the analysis of urinary free cortisol. The on-line extraction was based on the Turboflow^TM chromatography coupled to the analytical column by two valves, easily available for the laboratories. (3) The choice of the Accucore Polar Premium^® analytical column made it possible to avoid analytical interferences with exogenous or endogenous molecules having the same SRM transition (363 → 121) as cortisol. (4) The method was fully validated in the range of clinically relevant concentrations from the lower limit of quantification (LLOQ) to 411.75 nmol·L⁻¹. Full article

(This article belongs to the Topic Advances in Separation Methods for Metabolomics and Lipidomics)

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12 pages, 496 KiB  

Open AccessProtocol

Miniaturization and Automation Protocol of a Urinary Organic Acid Liquid-Liquid Extraction Method on GC-MS

by Masauso Moses Phiri, Elmarie Davoren and Barend Christiaan Vorster

Molecules 2023, 28(15), 5927; https://doi.org/10.3390/molecules28155927 - 7 Aug 2023

Cited by 1 | Viewed by 1675

Abstract

The aim of this study was to improve the extraction method for urinary organic acids by miniaturizing and automating the process. Currently, manual extraction methods are commonly used, which can be time-consuming and lead to variations in test results. To address these issues, [...] Read more.

The aim of this study was to improve the extraction method for urinary organic acids by miniaturizing and automating the process. Currently, manual extraction methods are commonly used, which can be time-consuming and lead to variations in test results. To address these issues, we reassessed and miniaturized the in-house extraction method, reducing the number of steps and the sample-to-solvent volumes required. The evaluated miniaturized method was translated into an automated extraction procedure on a MicroLab (ML) Star (Hamilton Technologies) liquid handler. This was then validated using samples obtained from the ERNDIM External Quality Assurance program. The organic acid extraction method was successfully miniaturized and automated using the Autosampler robot. The linear range for most of the thirteen standard analytes fell between 0 to 300 mg/L in spiked synthetic urine, with low (50 mg/L), medium (100 mg/L), and high (500 mg/L) levels. The correlation coefficient (r) for most analytes was >0.99, indicating a strong relationship between the measured values. Furthermore, the automated extraction method demonstrated acceptable precision, as most organic acids had coefficients of variation (CVs) below 20%. In conclusion, the automated extraction method provided comparable or even superior results compared to the current in-house method. It has the potential to reduce solvent volumes used during extraction, increase sample throughput, and minimize variability and random errors in routine diagnostic settings. Full article

(This article belongs to the Topic Advances in Separation Methods for Metabolomics and Lipidomics)

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