Solving the mystery of the Chukotka stinky gray whales.

Gray whales (Eschrichtius robustus) constitute an important part of the diet of Chukotka Native population, reaching 30% of consumed food for the inland Chukchas. Over one hundred licenses for whale hunting are issued on an annual basis. After the USSR collapse natives had to hunt whales near the shore from the small boats.

Auto-deconvolution and molecular networking of gas chromatography-mass spectrometry data.

We engineered a machine learning approach, MSHub, to enable auto-deconvolution of gas chromatography-mass spectrometry (GC-MS) data. We then designed workflows to enable the community to store, process, share, annotate, compare and perform molecular networking of GC-MS data within the Global Natural Product Social (GNPS) Molecular Networking analysis platform. MSHub/GNPS performs auto-deconvolution of compound fragmentation patterns via unsupervised non-negative matrix factorization and quantifies the reproducibility of fragmentation patterns across samples.

Evaluating a groundwater supply contamination incident attributed to Marcellus Shale gas development.

High-volume hydraulic fracturing (HVHF) has revolutionized the oil and gas industry worldwide but has been accompanied by highly controversial incidents of reported water contamination. For example, groundwater contamination by stray natural gas and spillage of brine and other gas drilling-related fluids is known to occur. However, contamination of shallow potable aquifers by HVHF at depth has never been fully documented.

Gas chromatography-mass spectrometry with chemometric analysis for determining ¹²C and ¹³C labeled contributions in metabolomics and ¹³C flux analysis.

A novel method for the analysis of nearly co-eluting ¹²C and ¹³C isotopically labeled metabolites has been developed and evaluated for gas chromatography coupled to mass spectrometry (GC-MS) data. The method utilizes parallel factor analysis (PARAFAC) with two-dimensional GC-MS data when sample replicates are aligned and stacked in series to create a three-dimensional data cube for mathematical peak deconvolution and ¹²C and ¹³C contribution isolation, with the intent of increasing the accuracy and precision of quantitative metabolomics and ¹³C flux analysis. The platform is demonstrated with ¹³C-labeled metabolite extracts, generated via biosynthesis, added as an internal standard to unlabeled ¹²C metabolites extracted from the methanol-utilizing bacterium Methylobacterium extorquens AM1.