DIAlignR Provides Precise Retention Time Alignment Across Distant Runs in DIA and Targeted Proteomics

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Highlights

• •Retention time shift can lead to inversion of elution order of peptides.
• •Global alignment methods are suboptimal for alignment of distant runs.
• •DIAlignR employs hybrid (global + local) RT alignment approach.
• •DIAlignR can align swapped peaks accurately across distant runs.

     

DeviaTE: Assembly‐free analysis and visualization of mobile genetic element composition

Transposable elements (TEs) are selfish DNA sequences that multiply within host genomes. They are present in most species investigated so far at varying degrees of abundance and sequence diversity. The TE composition may not only vary between but also within species and could have important biological implications. Variation in prevalence among populations may for example indicate a recent TE invasion, whereas sequence variation could indicate the presence of hyperactive or inactive forms. Gaining unbiased estimates of TE composition is thus vital for understanding the evolutionary dynamics of transposons. To this end, we developed DeviaTE, a tool to analyse and visualize TE abundance using Illumina or Sanger sequencing reads. Our tool requires sequencing reads of one or more samples (tissue, individual or population) and consensus sequences of TEs. It generates a table and a visual representation of TE composition. This allows for an intuitive assessment of coverage, sequence divergence, segregating SNPs and indels, as well as the presence of internal and terminal deletions. By contrasting the coverage between TEs and single copy genes, DeviaTE derives unbiased estimates of TE abundance. We show that naive approaches, which do not consider regions spanned by internal deletions, may substantially underestimate TE abundance. Using published data we demonstrate that DeviaTE can be used to study the TE composition within samples, identify clinal variation in TEs, compare TE diversity among species, and monitor TE invasions. Finally we present careful validations with publicly available and simulated data. DeviaTE is implemented in Python and distributed under the GPLv3 ( https://github.com/W-L/deviaTE ).     

Evidence for a role of protein phosphorylation in the maintenance of the cnidarian–algal symbiosis

The endosymbiotic relationship between cnidarians and photosynthetic dinoflagellate algae provides the foundation of coral reef ecosystems. This essential interaction is globally threatened by anthropogenic disturbance. As such, it is important to understand the molecular mechanisms underpinning the cnidarian–algal association. Here we investigated phosphorylation‐mediated protein signalling as a mechanism of regulation of the cnidarian–algal interaction, and we report on the generation of the first phosphoproteome for the coral model system Aiptasia. Mass spectrometry‐based phosphoproteomics using data‐independent acquisition allowed consistent quantification of over 3,000 phosphopeptides totalling more than 1,600 phosphoproteins across aposymbiotic (symbiont‐free) and symbiotic anemones. Comparison of the symbiotic states showed distinct phosphoproteomic profiles attributable to the differential phosphorylation of 539 proteins that cover a broad range of functions, from receptors to structural and signal transduction proteins. A subsequent pathway enrichment analysis identified the processes of “protein digestion and absorption,” “carbohydrate metabolism,” and “protein folding, sorting and degradation,” and highlighted differential phosphorylation of the “phospholipase D signalling pathway” and “protein processing in the endoplasmic reticulum.” Targeted phosphorylation of the phospholipase D signalling pathway suggests control of glutamate vesicle trafficking across symbiotic compartments, and phosphorylation of the endoplasmic reticulum machinery suggests recycling of symbiosome‐associated proteins. Our study shows for the first time that changes in the phosphorylation status of proteins between aposymbiotic and symbiotic Aiptasia anemones may play a role in the regulation of the cnidarian–algal symbiosis. This is the first phosphoproteomic study of a cnidarian–algal symbiotic association as well as the first application of quantification by data‐independent acquisition in the coral field.     

Semisynthesis of epoxy-pimarane diterpenoids from kirenol and their FXa inhibition activities

Kirenol is one of the biologically active diterpenoids from Siegesbeckia pubescens. In terms of the high content and typical structure, many ent-diterpenoids separated from S. pubescens were presumed to be biologically related to kirenol. Among them, epoxy-pimarane diterpenoids are belonging to a special family of naturally occurring compounds that attracted our attentions on their putative biosynthesis pathway and biological activities. Here, we designed and synthesized two known 14,16-epoxy-pimarane diterpenoids (2 and 3) and five 8,15-epoxy-pimarane diterpenoids (4–8) from kirenol. Their absolute structures were determined by 1D and 2D NMR data and the absolute configurations of 4 were confirmed by X-ray crystallographic data. Their inhibition effects on factor Xa (FXa) were evaluated to assess the potentiality of epoxy-pimarane diterpenoids as FXa inhibitor agents.     

Interactive Visualization and Industrial Ecology: Applications,Challenges, and Opportunities

The emergence of increasingly complex data in industrial ecology (IE) has caused scholarly interest in interactive visualization (IV). IV allows users to interact with data, aiding in processing and interpreting complex datasets, processes, and simulations. Consequently, IV can help IE practitioners communicate the complexities of their methods and results, shed light on the underlying research assumptions, and enable more transparent monitoring of data quality and error. This can significantly increase the reach and impact of research, promote transparency, reproducibility, and open science, as well as improve the clarity and presentation of IE research. A review of current IV applications reveals that, while data exploration has received some attention among IE practitioners, IV applications in scientific communication are clearly lacking. With the help of a working example, we explore the value of IV, discuss its operationalization, and highlight challenges that the IE community must face during IV uptake. Such challenges include technical and knowledge limitations, limits on user interaction, and implementation strategies. With these challenges in mind, we outline key aspects needed to lift the IE field to the forefront of scientific communication in the coming years. Among these, we draft the basic principles of a “Hub for Interactive Visualization in Industrial Ecology” (HIVE), a point of encounter where IE practitioners could find an array of data visualization tools that are geared toward IE datasets. IV is here to stay, and its inceptive stage presents many opportunities to IE practitioners to shape its operationalization and benefit from early adoption.     

Using spatially explicit commodity flow and truck activity data to map urban material flows

To analyze and promote resource efficiency in urban areas, it is important to characterize urban metabolism and particularly, material flows. Material flow analysis (MFA) offers a means to capture the dynamism of cities and their activities. Urban‐scale MFAs have been conducted in many cities, usually employing variants of the Eurostat methodology. However, current methodologies generally reduce the study area into a “black box,” masking details of the complex processes within the city's metabolism. Therefore, besides the aggregated stocks and flows of materials, the movement of materials—often embedded in goods or commodities—should also be highlighted. Understanding the movement and dispersion of goods and commodities can allow for more detailed analysis of material flows. We highlight the potential benefits of using high‐resolution urban commodity flows in the context of understanding material resource use and opportunities for conservation. Through the use of geographic information systems and visualizations, we analyze two spatially explicit datasets: (1) commodity flow data in the United States, and (2) Global Positioning System‐based commercial vehicle (truck) driver activity data in Singapore. In the age of “big data,” we bring advancements in freight data collection to the field of urban metabolism, uncovering the secondary sourcing of materials that would otherwise have been masked in typical MFA studies. This brings us closer to a consumption‐based, finer‐resolution approach to MFA, which more effectively captures human activities and its impact on urban environments.     

Automated work-flow for processing high-resolution direct infusion electrospray ionization mass spectral fingerprints

The use of mass spectrometry (MS) is pivotal in analyses of the metabolome and presents a major challenge for subsequent data processing. While the last few years have given new high performance instruments, there has not been a comparable development in data processing. In this paper we discuss an automated data processing pipeline to compare large numbers of fingerprint spectra from direct infusion experiments analyzed by high resolution MS. We describe some of the intriguing problems that have to be addressed, starting with the conversion and pre-processing of the raw data to the final data analysis. Illustrated on the direct infusion analysis (ESI-TOF-MS) of complex mixtures the method exploits the full quality of the high-resolution present in the mass spectra. Although the method is illustrated as a new library search method for high resolution MS, we demonstrate that the output of the preprocessing is applicable to cluster-, discriminant analysis, and related multivariate methods applied directly to mass spectra from direct infusion analysis of crude extracts. This is done to find the relationship between several terverticillate Penicillium species and identify the ions responsible for the segregation.     

Spatial distribution and landscape associations of large-antlered deer

For more than a century, the Boone and Crockett Club has kept records of harvest locations for 38 categories of North American big game, which includes measurement details and sizes of enduring characteristics (e.g., antlers, skulls, horns). All white-tailed deer (Odocoileus virginianus) entered in the Club records (i.e., record deer) have large antlers because the measurements must meet or exceed a minimum size to qualify for entry. We used the records from the Club to test the hypothesis that the spatial distribution in the harvest of record deer was related to the number of antlered deer harvested, variations in land productivity, soil mineral content, and attributes of land cover for 9 states in the midwestern United States. We used a Bayesian theoretical framework to develop a spatial model that examined the influence of explanatory variables on the number of record deer harvested in each county. In our study area, 3,658 record deer were harvested in 692 of the 856 counties (80.8%). More record deer were harvested in counties that had more high-contrast edges, less contiguous land cover, and greater variation in soil productivity. These results provide information for managers and hunters to better understand the spatial distribution of record deer and factors that are correlated with their distribution. © 2019 The Wildlife Society.