Several metabolomic software programs provide methods for peak picking, retention time alignment and quantification of metabolite features in LC/MS-based metabolomics. Statistical analysis, however, is needed in order to discover those features signi...
Liquid chromatography-mass spectrometry (LC-MS) is the method of choice for the untargeted profiling of biological samples. A multiplatform LC-MS-based approach is needed to screen polar metabolites and lipids comprehensively. Different mobile phase...
Background/Objective: Pharmacological interventions often exert systemic effects beyond their primary targets, underscoring the need for a comprehensive evaluation of their metabolic impact. Etodolac is a nonsteroidal anti-inflammatory drug (NSAID) t...
The red imported fire ant (Solenopsis invicta Buren) is a destructive invasive pest, and conventional chemical control faces challenges related to environmental contamination and resistance development, highlighting the need for novel control agents...
Grapevine (Vitis vinifera L.) can be affected by many different biotic agents, including tracheomycotic fungi such as Phaeomoniella chlamydospora and Phaeoacremonium minimum, which are the main causal agent of Esca and Petri diseases. Both fungi prod...
Untargeted metabolomics based on liquid chromatography coupled with mass spectrometry (LC–MS) can detect thousands of features in samples and produce highly complex datasets. The accurate extraction of meaningful features and the building of discrimi...
Background: Indole-3-acetic acid (IAA)-based hydrazone derivatives, exemplified by specifically (E)-2-(1H-indol-3-yl)-N′-(3-methoxybenzylidene) acetohydrazide acetohydrazide (MBIH) and (E)-N′-(4-fluorobenzylidene)-2-(1H-indol-3-yl) acetoh...
This study investigated the importance of a metabolomic analysis in a complex disease such as nonalcoholic steatohepatitis (NASH) associated with obesity. Using an untargeted metabolomics technique, we studied blood metabolites in 216 morbidly obese...
Seasonal fluctuations in open solid-state fermentation drive batch-to-batch variability in Chinese Baijiu Daqu; however, how environmental shifts reshape microbial functional expression and non-volatile flavour precursors in medium-high-temperature D...
Nitrites are universally acknowledged natural toxic substances that frequently lead to poisoning in humans and animals. During fermentation, certain microorganisms utilize a portion of the nitrogen element and reduce nitrates to nitrites through spec...
Obesity is a chronic and complex disease, with an increasing incidence worldwide that is associated with metabolic disorders such as type 2 diabetes mellitus (T2DM). Thus, it is important to determine the differences between metabolically healthy obe...
Preprocessing data in a reproducible and robust way is one of the current challenges in untargeted metabolomics workflows. Data curation in liquid chromatography–mass spectrometry (LC–MS) involves the removal of biologically non-relevant...
Wine origin and ageing are two factors related to wine quality which in turn is associated to wine metabolome. Currently, new metabolomic techniques and proper statistics procedures allow accurate profiling of wine metabolome. Thus, the main goal was...
Data pre-processing of the LC-MS data is a critical step in untargeted metabolomics studies in order to achieve correct biological interpretations. Several tools have been developed for pre-processing, and these can be classified into either commerci...
Chrysanthemum tea, a typical health tea with the same origin as medicine and food, is famous for its unique health benefits and flavor. The taste and sensory quality of chrysanthemum (Juhua) tea are mainly determined by secondary metabolites. Therefo...
Ultrasounds are considered an emerging technology in the wine industry. Concretely, in 2019, the International Organization of Vine and Wine (OIV) officially approved their use for the treatment of crushed grapes to increase the level of phenolic com...
Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics experiments have become increasingly popular because of the wide range of metabolites that can be analyzed and the possibility to measure novel compounds. LC-MS instrumenta...
Ziziphus jujuba Mill. is a characteristic resource with both medicinal and edible values. At present, its lactic acid bacteria-fermented products are plagued by ambiguous variety selection and low added value. To clarify the variety-specific regulato...
Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics implies that annotated metabolites can serve as potential markers of the associated bioactivities of plant extracts. Firstly, we selected Aphananthe aspera and Zelkova serr...
Untargeted metabolomic studies generate information-rich, high-dimensional, and complex datasets that remain challenging to handle and fully exploit. Despite the remarkable progress in the development of tools and algorithms, the “exhaustive” extract...
Microplastics (MPs) (microscopic plastic particles) are defined as plastic fragments in the range of 1 to 5 mm. They are invisible and usually too small to be seen by humans but pollution by MPs has become an issue due to the rising use of plastic pr...
Liquid chromatography with mass spectrometry (LC-MS)-based metabolomics detects thousands of molecular features (retention time–m/z pairs) in biological samples per analysis, yet the metabolite annotation rate remains low, with 90% of signals c...
In order to increase metabolite coverage in LC–MS-based untargeted metabolomics, HILIC- and RPLC-mode separations are often combined. Unfortunately, these two techniques pose opposite requirements on sample composition, necessitating either dual samp...
Background: Hydroxytyrosol (HT) is a phenolic compound found in extra virgin olive oil that modulates oxidative and inflammatory status. However, clinical trials evaluating HT as a stand-alone supplement remain scarce, and its underlying mechanisms a...
LC–MS-based untargeted metabolomics is heavily dependent on algorithms for automated peak detection and data preprocessing due to the complexity and size of the raw data generated. These algorithms are generally designed to be as inclusive as p...
Background: Maple syrup urine disease (MSUD) is a genetic disorder caused by mutations in the branched-chain α-ketoacid dehydrogenase (BCKDH) complex, leading to toxic buildup of branched-chain amino acids (BCAAs) and their ketoacid derivatives...
Transport systems play a pivotal role in bacterial physiology and represent potential targets for medical and biotechnological applications. However, even in well-studied organisms like Escherichia coli, a notable proportion of transporters, exceedin...
Background/Objectives: Gardeniae Fructus (GF) has been widely used as both food and medicinal purposes for thousands of years, but their antioxidant properties and potential metabolite biomarkers remain unclear. Methods: The purposes of this study we...
Background/Objectives: Silene dichotoma Ehrh. subsp. dichotoma is a relatively understudied member of a genus known for diverse secondary metabolites. This study integrated phytochemical characterization, biological activity assessment, and LC–...
Background/Objectives: Pre-analytical variation is a major challenge in metabolomics, yet most stability studies have focused on healthy volunteers and have overlooked the impact of disease and medication. To address this gap, we conducted a pilot st...
Idiopathic pulmonary fibrosis (IPF) is a chronic and progressive lung disease with limited therapeutic options. To investigate the roles of the pulmonary microbiota and metabolism in fibrosis, we established a bleomycin (BLM)-induced mouse model at 1...
Buckwheat honey is known for its high antioxidant activity, yet the compounds responsible for this effect have not been fully identified. This study used LC-MS-based untargeted metabolomics to investigate the metabolite profile of buckwheat honey and...
Mucosal-associated invariant T cells are activated following the recognition of bacterial antigens presented by the major histocompatibility complex class I-related molecule (MR1). Previous metagenomics data showed that MR1−/− knock-out (...
Eggplant is one of the most widely cultivated vegetables in the world and has high biodiversity in terms of fruit shape, size, and color. Therefore, fruit morphology and nutrient content become important considerations for both consumers and breeders...
Dietary fiber has proven beneficial for improving gastrointestinal function, its role in the small intestine has received comparatively less attention. In this study, ten Erhualian pigs (40 ± 0.86 kg) were randomly assigned to two groups: a ba...
Deficit irrigation (DI) strategies are becoming increasingly common in areas where water resources are limited. The application of moderate levels of DI can result in water savings with a small reduction in yield but with a higher quality of the prod...
Metabolomics is increasingly important for biomedical research, but large-scale metabolite identification in untargeted metabolomics is still challenging. Here, we present Jumbo Mass spectrometry-based Program of Metabolomics (JUMPm) software, a stre...
Cereal crops are important staple foods, and their defense metabolites hold significant research importance. In this study, we employed LC-MS-based untargeted and widely-targeted metabolomics to profile the leaf metabolome of nine cereal species, inc...
When developing a sample preparation protocol for LC–MS untargeted metabolomics of a new sample matrix unfamiliar to the laboratory, selection of a suitable injection concentration is rarely described. Here we developed a simple workflow to add...
Marine macroalgae constitutes an important source of structurally diverse secondary metabolites with significant pharmaceutical potential. In the present study, an untargeted liquid chromatography–mass spectrometry (LC-MS)-based metabolomic app...
Background/Objectives: Morphological similarity among Ferula species, particularly during the vegetative stage, complicates the reliable authentication of leaf materials. The correspondence between phylogenetic relationships and leaf chemotaxonomic p...
In this study, Eurotium cristatum was used for the solid-state fermentation of Angelica dahurica, and the dynamic changes in metabolites during fermentation were investigated. The results showed that fermentation markedly altered the volatile metabol...
Background: Fusarium head blight (FHB) is a serious fungal disease affecting crop plants, causing substantial yield reductions and the production of mycotoxins in the infected grains. Achieving progress in the breeding of crops with increased resista...
Background: Microplastics (MPs) are small plastic fragments with diameters less than 5 mm in size and are prevalent in everyday essentials and consumables. Large global plastic production has now led to a flooding of MPs in our natural environment. D...
Liquid chromatography (LC) coupled to tandem mass spectrometry (MS/MS) is widely used in identifying small molecules in untargeted metabolomics. Various strategies exist to acquire MS/MS fragmentation spectra; however, the development of new acquisit...
Mushrooms contain multiple essential nutrients and health-promoting bioactive compounds, including the amino acid L-ergothioneine. Knowledge of the chemical composition of different mushroom varieties will aid research on their health-promoting prope...
Pharmaceuticals such as fluoxetine, paroxetine, sertraline, and mianserin occur in aquatic environments at low yet persistent concentrations due to their incomplete removal in wastewater treatment plants. Although frequently detected, these neuroacti...
The ongoing unpredictability of climate changes is exponentially exerting a negative impact on crop production, further aggravating detrimental abiotic stress effects. Several research studies have been focused on the genetic modification of crop pla...
This study investigated the variations in the fecal microbiota and serum metabolome of prolific Hu sheep across different gestational stages to understand their physiological relationships. Fecal and blood samples were collected from 24 multiparous e...
Underutilized biowaste materials are investigated for their potential as sustainable textile colorants through an approach based on mass spectrometry, bioinformatics, and chemometrics. In this study, colorful decoctions were prepared from the outer b...
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