Jan Stanstrup

University of Copenhagen · Department of Nutrition, Exercise and Sports

Feature-based molecular networking (FBMN) is a popular analysis approach for liquid chromatography-tandem mass spectrometry-based non-targeted metabolomics data. While processing liquid chromatography-tandem mass spectrometry data through FBMN is fairly streamlined, downstream data handling and statistical interrogation are often a key bottleneck....

Precision nutrition requires precise tools to monitor dietary habits. Yet current dietary assessment instruments are subjective, limiting our understanding of the causal relationships between diet and health. Biomarkers of food intake (BFIs) hold promise to increase the objectivity and accuracy of dietary assessment, enabling adjustment for complia...

Feature-Based Molecular Networking (FBMN) is a popular analysis approach for LC-MS/MS-based non-targeted metabolomics data. While processing LC-MS/MS data through FBMN is fairly streamlined, downstream data handling and statistical interrogation is often a key bottleneck. Especially, users new to statistical analysis struggle to effectively handle...

Purpose Aleurone is a cereal bran fraction containing a variety of beneficial nutrients including polyphenols, fibers, minerals and vitamins. Animal and human studies support the beneficial role of aleurone consumption in reducing cardiovascular disease (CVD) risk. Gut microbiota fiber fermentation, polyphenol metabolism and betaine/choline metabol...

The exposure of human DNA to genotoxic compounds induces the formation of covalent DNA adducts, which may contribute to the initiation of carcinogenesis. Liquid chromatography (LC) coupled with high-resolution mass spectrometry (HRMS) is a powerful tool for DNA adductomics, a new research field aiming at screening known and unknown DNA adducts in b...

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 instrumentation and analysis conditions can differ substantially among laboratories and experiments, thus resul...

Prediction of retention times (RTs) is increasingly considered in untargeted metabolomics to complement MS/MS matching for annotation of unidentified peaks. We tested the performance of PredRet (http://predret.org/) to predict RTs for plant food bioactive metabolites in a data sharing initiative containing entry sets of 29–103 compounds (totalling...

PurposeValidated biomarkers of food intake (BFIs) have recently been suggested as a useful tool to assess adherence to dietary guidelines or compliance in human dietary interventions. Although many new candidate biomarkers have emerged in the last decades for different foods from metabolic profiling studies, the number of comprehensively validated...

The fatty acid (FA) composition of milk from six European areas, as well as the alteration in the FA profile during cheese production, was studied using both a targeted GC‐FID and an untargeted GC‐MS approach. By applying principal component, partial least square discriminant and chemical similarity enrichment analysis, a discrimination of the geog...

Hairy root (HR) cultures are quickly evolving as fundamental research tool and as bio-based production system for secondary metabolites. In this study, an efficient protocol for establishment and elicitation of anthocyanin-producing HR cultures from black carrot was established. Taproot and hypocotyl explants of four carrot cultivars were transform...

Apples are a rich source of polyphenols and fiber. Proanthocyanidins (PAs), the largest polyphenolic class in apples, can reach the colon almost intact where they interact with the gut microbiota producing simple phenolic acids. These metabolites have the potential to modulate gut microbiota composition and activity and impact on host physiology. A...

Metabolomics aims to measure and characterise the complex composition of metabolites in a biological system. Metabolomics studies involve sophisticated analytical techniques such as mass spectrometry and nuclear magnetic resonance spectroscopy, and generate large amounts of high-dimensional and complex experimental data. Open source processing and...

Compound identification is the main hurdle in LC-HRMS-based metabolomics, given the high number of ‘unknown’ metabolites. In recent years, numerous in silico fragmentation simulators have been developed to simplify and improve mass spectral interpretation and compound annotation. Nevertheless, expert mass spectrometry users and chemists are still n...

The influence of grape maturity on wine volatome was investigated using HS-SPME-GC × GC-TOFMS. Shiraz wines were made from grapes harvested from four different vineyards from two berry maturity levels. A total of 1276 putative compounds were detected in at least one of the wine samples and 175 showed significant trends related to grape maturity. Th...

Apples are one of the most commonly consumed fruits and their high polyphenol content is considered one of the most important determinants of their health-promoting activities. Here we studied the nutrikinetics of apple polyphenols by UHPLC-HRMS metabolite fingerprinting, comparing bioavailability when consumed in a natural or a polyphenol-enriched...

Necrotising enterocolitis (NEC) is a serious gut inflammatory condition in premature neonates, onset and development of which depends on the gut microbiome. Attenuation of the gut microbiome by antibiotics can reduce NEC incidence and severity. However, how the antibiotics-suppressed gut microbiome affects the whole-body metabolism in NEC-sensitive...

Robust results and sound conclusions can only be achieved when high quality data are available. In metabolomics this is particularly difficult to achieve since the large datasets necessary require long acquisition times – typically weeks to months. Because of the production time, critical problems can remain hidden until initial data analysis, at w...

This study evaluated the impact that the non-Saccharomyces yeasts, Torulaspora delbrueckii (TD), Lachancea thermotolerans (LT), Pichia kluyveri (PK), Metschnikowia pulcherrima (MP), Candida zemplinina (CZ) and Kazachstania aerobia (KA), in sequential inoculation with Saccharomyces cerevisiae (SC), had on the volatile chemical profile of Shiraz wine...

Wild American genotypes represent an important part of the Vitis germplasm in relation to grape improvement. Today, these genotypes are currently involved in breeding programmes in order to introgress traits resistant to pests and diseases in V. vinifera cultivars. Nevertheless, the metabolic composition of their grapes has not been widely investig...

Apples are one of the most commonly consumed fruits and yet we still do not fully understand how they are metabolized by the human body. Here we studied the nutrikinetics of apple polyphenols in cloudy apple juice and polyphenol-enriched apple juice using LC-HRMS based metabolite profiling. Healthy volunteers participated in an acute single blind c...

Saccharomyces cerevisiae (SC) is the main driver of alcoholic fermentation, however for aroma and flavor formation in wine, non-Saccharomyces species can have a powerful effect. This study aimed to compare untargeted volatile compound profiles from SPME–GCxGC-TOF-MS and sensory analysis data of Sauvignon blanc wine inoculated with six different non...

The present study aims to investigate the dose dependent effects of consuming diets enriched in flavonoid-rich and flavonoid-poor fruits and vegetables on the urine metabolome of adults who had a ≥1.5 fold increased risk of cardiovascular diseases. A single-blind, dose-dependent, parallel randomized controlled dietary intervention was conducted whe...

Summary Retention time (RT) information is under-utilized in LC-MS based metabolomics and sharing of RTs between systems is not currently possible. PredRet is a new system that allows highly accurate mapping and prediction of RTs between LC systems. Abstract Demands in metabolomics research have been a key motivator for the development of repositor...

Severe acute malnutrition (SAM) is one of the leading nutrition-related causes of death in children under five years of age. The clinical features of SAM are well documented, but a comprehensive understanding of the development from a normal physiological state to SAM is lacking. Characterising the temporal metabolomic change may help to understand...

Multi-compartment and multi-omics approaches for analysis of metabolites and microbiota after an acute intake of apple juice and polyphenols enriched apple juice

Because the main bottleneck in untargeted metabolomics is usually compound identification, there have been a drive to create resources to aid rapid compound identification. One of such resources are data repositories for MS spectra that have been developed with great success to the benefit of the scientific community. In addition, recently efforts...

Saccharomyces cerevisiae (SC) is the main driver of alcoholic fermentation but when it comes to aroma and flavor formation in wine non-Saccharomyces species can have a powerful effect. This study sought to compare untargeted volatile compound profiles from SPME-GCxGC-TOF-MS and sensory analysis data of Sauvignon blanc wine fermented with six differ...

Demands in research investigating small molecules by applying untargeted approaches have been a key motivator for the development of repositories for mass spectrometry spectra and automated tools to aid compound identification. Comparatively little attention has been afforded to using retention times (RTs) to distinguish compounds and for liquid ch...

We analyzed via untargeted UHPLC-ESI-Q-TOF-MS the metabolome of the berry tissues (skin, pulp, seeds) of some American Vitis species (V. cinerea, V. californica, V. arizonica), together with four interspecific hybrids, and seven Vitis vinifera cultivars, aiming to find differences in the metabolomes of the American Vitis sp. versus Vitis vinifera....

Introduction Increasingly sophisticated and more automated approaches to interpretation of mass spectra have long been the cornerstone of LC-MS based compound identification. Therefore the construction of MS databases have received considerable attention in the metabolomics community. While using fragmentation for compound identification is a power...

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Whey protein has been demonstrated to improve fasting lipid and insulin response in overweight and obese individuals. To establish new hypotheses for this effect and to investigate the impact of stomach emptying we compared plasma profiles after intake of whey isolate (WI), casein, gluten (GLU) and cod (COD). Obese, non-diabetic subjects were inclu...

Classical human intervention studies are typically carried out to prove a hypothesis or answer a specific question. Therefore the design of the experiment and the performed analyses are based only on a few parameters related to the specific effect to be investigated while a wealth of information contained in the collected samples is not even record...

Data repositories have been developed with great success to the benefit of the scientific community with regards to the fragmentation of compounds1,2. In addition, recently efforts have been made to use automated tools, often assisted by these databases of experimental data, to assist compound identification3–5. However, these tools and databases o...

Whey protein improves fasting lipids and insulin response in overweight and obese individuals. Whey hydrolysate was recently shown to be more active than whole protein but the differences in metabolite profiles after intake remain unknown. This study discriminates plasma profiles after intake of four different whey protein fractions and establishes...

Compound identification constitutes one of the major bottlenecks in metabolomics. It is therefore valuable and time-saving to use databases and automated tools to aid identification and limit the amount of manual de novo structure elucidation. However, querying general compound databases only using accurate mass leads to thousands of compound candi...

In this paper, we describe data processing and metabolite identification approaches which lead to a rapid and semi-automated interpretation of metabolomics experiments. Data from metabolite fingerprinting using LC-ESI-Q-TOF/MS were processed with several open-source software packages, including XCMS and CAMERA to detect features and group features...

Background Protein has been demonstrated to play a prominent role in weight loss [1,2] although their mechanism of action is so far unknown. Whey proteins have received particular attention since they have superior effect on appetite control compared to other proteins [3]. However, the role of individual whey proteins, sub-fractions or individual p...

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