Current available biomarkers lack sensitivity and/or specificity for early detection of cancer. To address this challenge, a robust and complete workflow for metabolic profiling and data mining is described in details. Three independent and complementary analytical techniques for metabolic profiling are applied: hydrophilic interaction liquid chromatography (HILIC-LC), reversed-phase liquid chr...

As genome-scale metabolic models become more sophisticated and dynamic, one significant challenge in using these models is to effectively integrate increasingly prevalent systems-scale metabolite profiling data into them. One common data processing step when integrating metabolite data is to smooth experimental time course measurements: the smoothed profiles can be used to estimate metabolite a...

Danggui Buxue Tang (DBT) is one of the simplest traditional Chinese medicine (TCM) decoctions, first described in China in 1247 AD. DBT is composed of 2 herbs, Astragali Radix (AR) and Angelica Sinensis Radix (ASR), boiled together in a 5 : 1 ratio. Clinically, DBT is prescribed to women as a remedy for menopausal symptoms. Here, H-NMR metabolic profiling was conducted for DBT and the water ext...

The purpose of this study was to determine whether metabolic profiling of core needle biopsy (CNB) samples using high-resolution magic angle spinning (HR-MAS) magnetic resonance spectroscopy (MRS) could be used for predicting pathologic response to neoadjuvant chemotherapy (NAC) in patients with locally advanced breast cancer. After institutional review board approval and informed consent were ...

MOTIVATION A common problem in the emerging field of metabolomics is the consolidation of signal lists derived from metabolic profiling of different cell/tissue/fluid states where a number of replicate experiments was collected on each state. RESULTS We describe an approach for the consolidation of peak lists based on hierarchical clustering, first within each set of replicate experiments and...

Metabolic profiling of amino acids and acylcarnitines from blood spots by automated electrospray tandem mass spectrometry (ESI-MS/MS) is a powerful diagnostic tool for inborn errors of metabolism. New approaches to sample preparation and data interpretation have helped establish the methodology as a robust, high-throughput neonatal screening method. We introduce an efficient 96-well-microplate ...

Metabolic reprogramming is a major factor in transformation, and particular metabolic phenotypes correlate with oncogenotype, tumor progression, and metastasis. By profiling metabolites in 17 patient-derived xenograft melanoma models, we identified durable metabolomic signatures that correlate with biological features of the tumors. BRAF mutant tumors had metabolomic and metabolic flux features...