BACKGROUND: Liquid chromatography coupled to mass spectrometry (LC/MS) is an important analytical technology for e.g. metabolomics experiments. Determining the boundaries, centres and intensities of the two-dimensional signals in the LC/MS raw data is called feature detection. Fo...

Data analysis represents a key challenge for untargeted metabolomics studies and it commonly requires extensive processing of more than thousands of metabolite peaks included in raw high-resolution MS data. Although a number of software packages have been developed to facilitate untargeted data p...

The rising consumption of ultra-processed foods (UPFs), linked to multiple health risks, underscores the need to characterise the chemical profile of formulated and processed goods to improve their quality and safety. This study aims to develop untargeted approaches based on LC-HRMS and LC-HRMS/M...

Method applicability where the impact of formulation is investigated by replacing the wheat flour with an alternative flour, and assessing how this substitution is explained through untargeted approach, combined with the molecular network.

Metabolomic profiling was applied to 1,259 sera collected within five years of a lung cancer diagnosis and 8,470 non-case sera from ever-smoker participants in the Prostate Lung Colorectal and Ovarian (PLCO) Study to identify metabolic signatures for the earlier detection of lung cancer. We devel...

Method applicability, which involves investigating the impact of processing through a kinetic study, in which molecular networks are compared across different baking times to capture the progression of thermally induced reactions.

Due to global aging, frailty and sarcopenia are increasing. Sarcopenia is defined as loss of volume and strength of skeletal muscle in elderlies, while frailty involves multiple domains of aging-related dysfunction, impaired cognition, hypomobility and decreased social activity. However, little i...

Ovarian cancer (OC) causes high mortality in women because of ineffective biomarkers for early diagnosis. Here, we perform metabolomics analysis on an initial training set of uterine fluid from 96 gynecological patients. A seven-metabolite-marker panel consisting of vanillylmandelic acid, norepin...