Publications

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66 Publications visible to you, out of a total of 66
Implementation of FAIR Practices in Computational Metabolomics Workflows—A Case Study

Abstract (Expand)

Scientific workflows facilitate the automation of data analysis tasks by integrating various software and tools executed in a particular order. To enable transparency and reusability in workflows, it … is essential to implement the FAIR principles. Here, we describe our experiences implementing the FAIR principles for metabolomics workflows using the Metabolome Annotation Workflow (MAW) as a case study. MAW is specified using the Common Workflow Language (CWL), allowing for the subsequent execution of the workflow on different workflow engines. MAW is registered using a CWL description on WorkflowHub. During the submission process on WorkflowHub, a CWL description is used for packaging MAW using the Workflow RO-Crate profile, which includes metadata in Bioschemas. Researchers can use this narrative discussion as a guideline to commence using FAIR practices for their bioinformatics or cheminformatics workflows while incorporating necessary amendments specific to their research area.

Authors: Mahnoor Zulfiqar, Michael R. Crusoe, Birgitta König-Ries, Christoph Steinbeck, Kristian Peters, Luiz Gadelha

Date Published: 1st Feb 2024

Publication Type: Journal Article

INSaFLU: an automated open web-based bioinformatics suite “from-reads” for influenza whole-genome-sequencing-based surveillance

Abstract (Expand)

Background A new era of flu surveillance has already started based on the genetic characterization and exploration of influenza virus evolution at whole-genome scale. Although this has been prioritized …d by national and international health authorities, the demanded technological transition to whole-genome sequencing (WGS)-based flu surveillance has been particularly delayed by the lack of bioinformatics infrastructures and/or expertise to deal with primary next-generation sequencing (NGS) data. Results We developed and implemented INSaFLU (“INSide the FLU”), which is the first influenza-oriented bioinformatics free web-based suite that deals with primary NGS data (reads) towards the automatic generation of the output data that are actually the core first-line “genetic requests” for effective and timely influenza laboratory surveillance (e.g., type and sub-type, gene and whole-genome consensus sequences, variants’ annotation, alignments and phylogenetic trees). By handling NGS data collected from any amplicon-based schema, the implemented pipeline enables any laboratory to perform multi-step software intensive analyses in a user-friendly manner without previous advanced training in bioinformatics. INSaFLU gives access to user-restricted sample databases and projects management, being a transparent and flexible tool specifically designed to automatically update project outputs as more samples are uploaded. Data integration is thus cumulative and scalable, fitting the need for a continuous epidemiological surveillance during the flu epidemics. Multiple outputs are provided in nomenclature-stable and standardized formats that can be explored in situ or through multiple compatible downstream applications for fine-tuned data analysis. This platform additionally flags samples as “putative mixed infections” if the population admixture enrolls influenza viruses with clearly distinct genetic backgrounds, and enriches the traditional “consensus-based” influenza genetic characterization with relevant data on influenza sub-population diversification through a depth analysis of intra-patient minor variants. This dual approach is expected to strengthen our ability not only to detect the emergence of antigenic and drug resistance variants but also to decode alternative pathways of influenza evolution and to unveil intricate routes of transmission. Conclusions In summary, INSaFLU supplies public health laboratories and influenza researchers with an open “one size fits all” framework, potentiating the operationalization of a harmonized multi-country WGS-based surveillance for influenza virus.

Authors: Vítor Borges, Miguel Pinheiro, Pedro Pechirra, Raquel Guiomar, João Paulo Gomes

Date Published: 1st Dec 2018

Publication Type: Conference Paper

Landscape Analysis for the Specimen Data Refinery

Abstract (Expand)

This report reviews the current state-of-the-art applied approaches on automated tools, services and workflows for extracting information from images of natural history specimens and their labels. We … consider the potential for repurposing existing tools, including workflow management systems; and areas where more development is required. This paper was written as part of the SYNTHESYS+ project for software development teams and informatics teams working on new software-based approaches to improve mass digitisation of natural history specimens.

Authors: Stephanie Walton, Laurence Livermore, Olaf Bánki, Robert W. N. Cubey, Robyn Drinkwater, Markus Englund, Carole Goble, Quentin Groom, Christopher Kermorvant, Isabel Rey, Celia M Santos, Ben Scott, Alan Williams, Zhengzhe Wu

Date Published: 14th Aug 2020

Publication Type: Journal Article

Large-Scale Protein Interactions Prediction by Multiple Evidence Analysis Associated With an In-Silico Curation Strategy

Abstract (Expand)

Predicting the physical or functional associations through protein-protein interactions (PPIs) represents an integral approach for inferring novel protein functions and discovering new drug targets … during repositioning analysis. Recent advances in high-throughput data generation and multi-omics techniques have enabled large-scale PPI predictions, thus promoting several computational methods based on different levels of biological evidence. However, integrating multiple results and strategies to optimize, extract interaction features automatically and scale up the entire PPI prediction process is still challenging. Most procedures do not offer an in-silico validation process to evaluate the predicted PPIs. In this context, this paper presents the PredPrIn scientific workflow that enables PPI prediction based on multiple lines of evidence, including the structure, sequence, and functional annotation categories, by combining boosting and stacking machine learning techniques. We also present a pipeline (PPIVPro) for the validation process based on cellular co-localization filtering and a focused search of PPI evidence on scientific publications. Thus, our combined approach provides means to extensive scale training or prediction of new PPIs and a strategy to evaluate the prediction quality. PredPrIn and PPIVPro are publicly available at https://github.com/YasCoMa/predprin and https://github.com/YasCoMa/ppi_validation_process.

Authors: Yasmmin Côrtes Martins, Artur Ziviani, Marisa Fabiana Nicolás, Ana Tereza Ribeiro de Vasconcelos

Date Published: 6th Sep 2021

Publication Type: Journal Article

Laserchicken—A tool for distributed feature calculation from massive LiDAR point cloud datasets

Abstract (Expand)

Point cloud datasets provided by LiDAR have become an integral part in many research fields including archaeology, forestry, and ecology. Facilitated by technological advances, the volume of these … datasets has steadily increased, with modern airborne laser scanning surveys now providing high-resolution, (super-)national scale, multi-terabyte point clouds. However, their wider scientific exploitation is hindered by the scarcity of open source software tools capable of handling the challenges of accessing, processing, and extracting meaningful information from massive datasets, as well as by the domain-specificity of existing tools. Here we present Laserchicken, a user-extendable, cross-platform Python tool for extracting statistical properties of flexibly defined subsets of point cloud data, aimed at enabling efficient, scalable, distributed processing of multi-terabyte datasets. We demonstrate Laserchicken’s ability to unlock these transformative new resources, e.g. in macroecology and species distribution modelling, where it is used to characterize the 3D vegetation structure at high resolution (<10 m) across whole countries or regions. We further discuss its potential as a domain agnostic, flexible tool that can also facilitate novel applications in other research fields.

Authors: C. Meijer, M.W. Grootes, Z. Koma, Y. Dzigan, R. Gonçalves, B. Andela, G. van den Oord, E. Ranguelova, N. Renaud, W.D. Kissling

Date Published: 1st Jul 2020

Publication Type: Journal Article

Laserfarm – A high-throughput workflow for generating geospatial data products of ecosystem structure from airborne laser scanning point clouds

Abstract (Expand)

Quantifying ecosystem structure is of key importance for ecology, conservation, restoration, and biodiversity monitoring because the diversity, geographic distribution and abundance of animals, plants … and other organisms is tightly linked to the physical structure of vegetation and associated microclimates. Light Detection And Ranging (LiDAR) — an active remote sensing technique — can provide detailed and high resolution information on ecosystem structure because the laser pulse emitted from the sensor and its subsequent return signal from the vegetation (leaves, branches, stems) delivers three-dimensional point clouds from which metrics of vegetation structure (e.g. ecosystem height, cover, and structural complexity) can be derived. However, processing 3D LiDAR point clouds into geospatial data products of ecosystem structure remains challenging across broad spatial extents due to the large volume of national or regional point cloud datasets (typically multiple terabytes consisting of hundreds of billions of points). Here, we present a high-throughput workflow called ‘Laserfarm’ enabling the efficient, scalable and distributed processing of multi-terabyte LiDAR point clouds from national and regional airborne laser scanning (ALS) surveys into geospatial data products of ecosystem structure. Laserfarm is a free and open-source, end-to-end workflow which contains modular pipelines for the re-tiling, normalization, feature extraction and rasterization of point cloud information from ALS and other LiDAR surveys. The workflow is designed with horizontal scalability and can be deployed with distributed computing on different infrastructures, e.g. a cluster of virtual machines. We demonstrate the Laserfarm workflow by processing a country-wide multi-terabyte ALS dataset of the Netherlands (covering ∼34,000 km2 with ∼700 billion points and ∼ 16 TB uncompressed LiDAR point clouds) into 25 raster layers at 10 m resolution capturing ecosystem height, cover and structural complexity at a national extent. The Laserfarm workflow, implemented in Python and available as Jupyter Notebooks, is applicable to other LiDAR datasets and enables users to execute automated pipelines for generating consistent and reproducible geospatial data products of ecosystems structure from massive amounts of LiDAR point clouds on distributed computing infrastructures, including cloud computing environments. We provide information on workflow performance (including total CPU times, total wall-time estimates and average CPU times for single files and LiDAR metrics) and discuss how the Laserfarm workflow can be scaled to other LiDAR datasets and computing environments, including remote cloud infrastructures. The Laserfarm workflow allows a broad user community to process massive amounts of LiDAR point clouds for mapping vegetation structure, e.g. for applications in ecology, biodiversity monitoring and ecosystem restoration.

Authors: W. Daniel Kissling, Yifang Shi, Zsófia Koma, Christiaan Meijer, Ou Ku, Francesco Nattino, Arie C. Seijmonsbergen, Meiert W. Grootes

Date Published: 1st Dec 2022

Publication Type: Journal Article

Making Canonical Workflow Building Blocks interoperable across workflow languages

Abstract (Expand)

We here introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilized in a reproducible manner from … multiple workflow languages and execution platforms. We argue such practice is a necessary requirement for FAIR Computational Workflows [Goble 2020] to improve widespread adoption and reuse of a computational method across workflow language barriers.

Authors: Stian Soiland-Reyes, Genís Bayarri, Pau Andrio, Robin Long, Douglas Lowe, Ania Niewielska, Adam Hospital

Date Published: 7th Mar 2021

Publication Type: Journal Article

MetaGT: A pipeline for de novo assembly of metatranscriptomes with the aid of metagenomic data

Abstract (Expand)

While metagenome sequencing may provide insights on the genome sequences and composition of microbial communities, metatranscriptome analysis can be useful for studying the functional activity of a … microbiome. RNA-Seq data provides the possibility to determine active genes in the community and how their expression levels depend on external conditions. Although the field of metatranscriptomics is relatively young, the number of projects related to metatranscriptome analysis increases every year and the scope of its applications expands. However, there are several problems that complicate metatranscriptome analysis: complexity of microbial communities, wide dynamic range of transcriptome expression and importantly, the lack of high-quality computational methods for assembling meta-RNA sequencing data. These factors deteriorate the contiguity and completeness of metatranscriptome assemblies, therefore affecting further downstream analysis. Here we present MetaGT, a pipeline for de novo assembly of metatranscriptomes, which is based on the idea of combining both metatranscriptomic and metagenomic data sequenced from the same sample. MetaGT assembles metatranscriptomic contigs and fills in missing regions based on their alignments to metagenome assembly. This approach allows to overcome described complexities and obtain complete RNA sequences, and additionally estimate their abundances. Using various publicly available real and simulated datasets, we demonstrate that MetaGT yields significant improvement in coverage and completeness of metatranscriptome assemblies compared to existing methods that do not exploit metagenomic data. The pipeline is implemented in NextFlow and is freely available from https://github.com/ablab/metaGT .

Authors: Daria Shafranskaya, Varsha Kale, Rob Finn, Alla L. Lapidus, Anton Korobeynikov, Andrey D. Prjibelski

Date Published: 28th Oct 2022

Publication Type: Journal Article

Methods Included: Standardizing Computational Reuse and Portability with the Common Workflow Language

Abstract (Expand)

A widely used standard for portable multilingual data analysis pipelines would enable considerable benefits to scholarly publication reuse, research/industry collaboration, regulatory cost control, and … to the environment. Published research that used multiple computer languages for their analysis pipelines would include a complete and reusable description of that analysis that is runnable on a diverse set of computing environments. Researchers would be able to easier collaborate and reuse these pipelines, adding or exchanging components regardless of programming language used; collaborations with and within the industry would be easier; approval of new medical interventions that rely on such pipelines would be faster. Time will be saved and environmental impact would also be reduced, as these descriptions contain enough information for advanced optimization without user intervention. Workflows are widely used in data analysis pipelines, enabling innovation and decision-making for the modern society. In many domains the analysis components are numerous and written in multiple different computer languages by third parties. However, lacking a standard for reusable and portable multilingual workflows, then reusing published multilingual workflows, collaborating on open problems, and optimizing their execution would be severely hampered. Moreover, only a standard for multilingual data analysis pipelines that was widely used would enable considerable benefits to research-industry collaboration, regulatory cost control, and to preserving the environment. Prior to the start of the CWL project, there was no standard for describing multilingual analysis pipelines in a portable and reusable manner. Even today / currently, although there exist hundreds of single-vendor and other single-source systems that run workflows, none is a general, community-driven, and consensus-built standard. Preprint, submitted to Communications of the ACM (CACM).

Authors: Michael R. Crusoe, Sanne Abeln, Alexandru Iosup, Peter Amstutz, John Chilton, Nebojša Tijanić, Hervé Ménager, Stian Soiland-Reyes, Carole Goble

Date Published: 14th May 2021

Publication Type: Preprint

MGnify Genomes: A Resource for Biome-specific Microbial Genome Catalogues

Abstract

Not specified

Authors: Tatiana A. Gurbich, Alexandre Almeida, Martin Beracochea, Tony Burdett, Josephine Burgin, Guy Cochrane, Shriya Raj, Lorna Richardson, Alexander B. Rogers, Ekaterina Sakharova, Gustavo A. Salazar, Robert D. Finn

Date Published: 1st Jul 2023

Publication Type: Journal Article

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