Tutorial Review
Approaches in metabolomics for regulatory toxicology applications
This tutorial review provides an overview of key concepts in metabolomics and their application to develop successful strategies in regulatory toxicology-oriented studies.
Mass spectrometry-based techniques for single-cell analysis
The cell is the most basic structural unit and plays a vital role in the function of an organism.
Metabolomics-based mass spectrometry methods to analyze the chemical content of 3D organoid models
Mass spectrometry-based metabolomics approaches to characterize the complex intracellular chemistry of organoids are reviewed, expanding the field of organoid research.
NMR-based metabolomics and fluxomics: developments and future prospects
Recent NMR developments are acting as game changers for metabolomics and fluxomics – a critical and perspective review.
Communication
High-abundance peaks and peak clusters associate with pharmaceutical polymers and excipients in urinary untargeted clinical metabolomics data: exploration of their origin and possible impact on label-free quantification
Pharmaceutical polymers and excipients represent interesting but often overlooked chemical classes in clinical exposure and bioanalytical research.
A line-broadening free real-time 31P pure shift NMR method for phosphometabolomic analysis
Real-time pure shift NMR simplifies 31P spectra of nucleotides, allowing easier spectra analysis in phosphometabolomics.
Paper spray mass spectrometry utilizing Teslin® substrate for rapid detection of lipid metabolite changes during COVID-19 infection
Development of an identification methodology with PS-MS as a sensitive and rapid technique to obtain vastly different chemical changes in COVID-19 infection.
Metabolite collision cross section prediction without energy-minimized structures
Matching experimental ion mobility-mass spectrometry data to computationally-generated collision cross section (CCS) values enables more confident metabolite identifications.
Paper
In situ monitoring of the shikimate pathway: a combinatorial approach of Raman reverse stable isotope probing and hyperspectral imaging
Sensing and visualization of metabolites and metabolic pathways in situ are significant requirements for tracking their spatiotemporal dynamics in a non-destructive manner.
Paper
A 3D printed sheath flow interface for surface enhanced Raman spectroscopy (SERS) detection in flow
A 3D printed flow cell for SERS detection was developed that incorporated sheath flow to confine analytes near the SERS substrate. The device was optimized by analyzing both molecules and particles with and without sheath flow for SERS detection.
SpecLipIDA: a pseudotargeted lipidomics approach for polyunsaturated fatty acids in milk
SpecLipIDA employed information-dependent acquisition mode and the target matching algorithm exhibited enhanced identification of PUFA lipids.
Retention time prediction and MRM validation reinforce the biomarker identification of LC-MS based phospholipidomics
Dysfunctional lipid metabolism plays a crucial role in the development and progression of various diseases.
Metabolomics of bacterial–fungal pairwise interactions reveal conserved molecular mechanisms
Bacterial–fungal interactions (BFIs) were explored in pairwise co-cultures of species from the cheese rind microbiome, revealing that fungi are key contributors to small molecule mediate BFIs and are important contributors to microbiomes.
Mass spectrometry-based quantitation combined with time-dependent metabolomics to discover metabolic features in human neurogenesis using neural constructs generated from neural progenitor cells
Liquid chromatography-mass spectrometry-based quantitation combined with time-dependent metabolomics to discover metabolic features in human neurogenesis.
Paper
Metabolic alterations in dairy cattle with lameness revealed by untargeted metabolomics of dried milk spots using direct infusion-tandem mass spectrometry and the triangulation of multiple machine learning models
Metabolic alteration and metabolite indicators associated with cattle lameness were discovered by untargeted metabolomics analysis of dried milk spots using direct infusion mass spectrometry and triangulation of statistical models.
A robust metabolomics approach for the evaluation of human embryos from in vitro fertilization
When establishing embryo-assessment models, only those samples with positive-implantation outcomes should be applied. By this strategy, a noninvasive FTIR-spectroscopy-based method that will be helpful for improving IVF success rates was developed.
Paper
Live monitoring of cellular metabolism and mitochondrial respiration in 3D cell culture system using NMR spectroscopy
We show sensitivity to detect substrate degradation rates of major mitochondrial fuel pathways and feasibility to simultaneously measure cellular oxygen consumption combining a commercially available flow tube system with a standard 5 mm NMR probe.
Development of a handheld liquid extraction pen for on-site mass spectrometric analysis of daily goods
Sampling via liquid extraction pen and electrospray ionization allows for rapid, sensitive, and semi-quantitative mass spectrometric analyses of daily goods.
Paper
Detection and quantification of exhaled volatile organic compounds in mechanically ventilated patients – comparison of two sampling methods
Exhaled breath analysis is a promising new diagnostic tool, but currently no standardised method for sampling is available in mechanically ventilated patients. We identified potential sources of bias as illustrated in this figure.
An optomicrofluidic device for the detection and isolation of drop-encapsulated target cells in single-cell format
We present novel technology for the optofluidic detection and electro-coalescence-based sorting (selective isolation) of target cells in single-cell format from background cells, utilizing microdroplet encapsulation.
Paper
Cheating on forensic hair testing? Detection of potential biomarkers for cosmetically altered hair samples using untargeted hair metabolomics
Hair analysis has become an integral part in forensic toxicological laboratories for e.g. assessment of drug or alcohol abstinence.
Paper
A computational and experimental study of the fragmentation of L-leucine, L-isoleucine and L-allo-isoleucine under collision-induced dissociation tandem mass spectrometry
The computational rationalisation of the different MS/MS fragmentation of the isomeric amino acids, L-leucine and L-isoleucine is presented.
Paper
Assessment of human plasma and urine sample preparation for reproducible and high-throughput UHPLC-MS clinical metabolic phenotyping
In this study we assess multiple sample preparation methods for UHPLC-MS metabolic phenotyping analysis of human urine and plasma. All methods are discussed in terms of metabolite and lipid coverage and reproducibility.
Integration of metabolomics and proteomics to reveal the metabolic characteristics of high-intensity interval training
Metabolomics and proteomics were integrated to research the molecular characterization of high-intensity interval training, revealing changes in biological pathways.
Identification and quantification of amino acids and related compounds based on Differential Mobility Spectrometry
A new metabolite descriptor allowing fast quantification for the diagnosis of metabolic diseases.
Global metabolomics analysis of serum from humans at risk of thrombotic stroke
We aimed to determine the serum concentrations of altered compounds to understand the changes in metabolism and pathophysiology that occur prior to thrombotic stroke.
About this collection
Metabolomics is the comprehensive study of metabolites – which are the small molecules involved in cell metabolism within an organism. It is a powerful analytical tool for investigating cell biology and understanding the relationship between an organism’s DNA and its environment. Metabolomics incorporates traditional analytical chemistry approaches with biological research and computation, providing a platform for advancing pharmaceutics, genetic engineering, nutrition and food analysis. This collection of recently-published papers has been selected to show the broad impact and high quality of metabolomics as we approach Analyst’s 150th anniversary. We hope you enjoy this collection as it grows during 2025 with the addition of new papers specifically invited for this celebratory collection.
This collection is Guest Edited by Professor Roy Goodacre (University of Liverpool, UK), Professor Ling Hao (University of Maryland, USA) and Dr Howbeer Muhamadali (University of Liverpool, UK).