PeakML/mzMatch: a file format, Java library, R library, and tool-chain for mass spectrometry data analysis

The recent proliferation of high-resolution mass spectrometers has generated a wealth of new data analysis methods. However, flexible integration of these methods into configurations best suited to the research question is hampered by heterogeneous file formats and monolithic software development. The mzXML, mzData, and mzML file formats have enabled uniform access to unprocessed raw data. In this paper we present our efforts to produce an equally simple and powerful format, PeakML, to uniformly exchange processed intermediary and result data. To demonstrate the versatility of PeakML, we have developed an open source Java toolkit for processing, filtering, and annotating mass spectra in a customizable pipeline (mzMatch), as well as a user-friendly data visualization environment (PeakML Viewer). The PeakML format in particular enables the flexible exchange of processed data between software created by different groups or companies, as we illustrate by providing a PeakML-based integration of the widely used XCMS package with mzMatch data processing tools. As an added advantage, downstream analysis can benefit from direct access to the full mass trace information underlying summarized mass spectrometry results, providing the user with the means to rapidly verify results. The PeakML/mzMatch software is freely available at http://mzmatch.sourceforge.net, with documentation, tutorials, and a community forum.     

Phase transformation and electrochemical charge storage properties of vanadium oxide/carbon composite electrodes synthesized via integration with dopamine

Chemically preintercalated dopamine (DOPA) molecules were used as both a reducing agent and a carbon precursor to prepare δ-V₂O₅·nH₂O/C, H₂V₃O₈/C, VO₂(B)/C, and V₂O₃/C nanocomposites via hydrothermal treatment or hydrothermal treatment followed by annealing under Ar flow. We found that the phase composition and morphology of the produced composites are influenced by the DOPA:V₂O₅ ratio used to synthesize (DOPA)_xV₂O₅ precursors through DOPA diffusion into the interlayer region of the δ-V₂O₅·nH₂O framework. The increase of DOPA concentration in the reaction mixture led to a more pronounced reduction of vanadium and a higher fraction of carbon in the composites’ structure, as evidenced by X-ray photoelectron spectroscopy and Raman spectroscopy measurements. The electrochemical charge storage properties of the synthesized nanocomposites were evaluated in Li-ion cells with nonaqueous electrolytes. δ-V₂O₅·nH₂O/C, H₂V₃O₈/C, VO₂(B)/C, and V₂O₃/C electrodes delivered high initial capacities of 214, 252, 279, and 637 mAh g^–1, respectively. The insights provided by this investigation open up the possibility of creating new nanocomposite oxide/carbon electrodes for a variety of applications, such as energy storage, sensing, and electrochromic devices.     

Electrospinning Triboelectric Laminates: A Pathway for Scaling Energy Harvesters

Herein, a new paradigm of triboelectric polymers—the triboelectric laminate—a volumetric material with electromechanical response comparable to the benchmark soft piezoelectric material polyvinylidene difluoride is reported. The electromechanical response in the triboelectric laminate arises from aligned dipoles, generated from the orientation of contact electrification in the laminates bulk volume. The dipoles form between sequential bilayers consisting of two different electrospun polymer fibers of different diameter. The loose interface between the fiber bilayers ensures friction and triboelectric charging between two polymers. The electric output from the electrospun triboelectric laminate increases with increasing density of the bilayers. This system design has clear benefits over other flexible devices for mechanical energy harvesting as it does not require any poling procedures, and the electromechanical response is stable over 24 h of continuous operation. Moreover, the electromechanically responsive electrospun laminate can be made from all types of polymers, thus providing ample room for further improvements or functionalities such as stretchability, biodegradability, or biocompatibility. The concept of a triboelectric laminate can be introduced into existing triboelectric nanogenerator form factors, to dramatically increase charge harvesting of a variety of devices.