scholarly journals Metabolic Reaction Network-based Recursive Metabolite Identification for Untargeted Metabolomics

2018 ◽  
Author(s):  
Xiaotao Shen ◽  
Xin Xiong ◽  
Ruohong Wang ◽  
Yandong Yin ◽  
Yuping Cai ◽  
...  
Keyword(s):  
Data Acquisition ◽  
Biological Sample ◽  
Large Scale ◽  
Recursive Algorithm ◽  
Reaction Network ◽  
Metabolite Identification ◽  
Untargeted Metabolomics ◽  
Metabolic Reaction ◽  
Link Type ◽  
Functional Metabolomics

Metabolite identification is a long-standing challenge in untargeted metabolomics and a major hurdle for functional metabolomics studies. Here, we developed a metabolic reaction network-based recursive algorithm and webserver called MetDNA for the large-scale and unambiguous identification of metabolites (available at http://metdna.zhulab.cn). We showcased the versatility of our workflow using different instrument platforms, data acquisition methods, and biological sample types and demonstrated that over 2,000 metabolites could be identified from one experiment.

scholarly journals Metabolic reaction network-based recursive metabolite annotation for untargeted metabolomics

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Xiaotao Shen ◽  
Ruohong Wang ◽  
Xin Xiong ◽  
Yandong Yin ◽  
Yuping Cai ◽  
...  
Keyword(s):  
Reaction Network ◽  
Untargeted Metabolomics ◽  
Metabolic Reaction ◽  
Metabolite Annotation

scholarly journals JUMPm: A Tool for Large-Scale Identification of Metabolites in Untargeted Metabolomics

Metabolites ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 190
Author(s):  
Xusheng Wang ◽  
Ji-Hoon Cho ◽  
Suresh Poudel ◽  
Yuxin Li ◽  
Drew R. Jones ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Stable Isotope ◽  
Large Scale ◽  
Isotope Labeling ◽  
Software Tool ◽  
Metabolite Identification ◽  
Untargeted Metabolomics ◽  
Spectral Library ◽  
False Discovery ◽  
Octet Rule

Metabolomics is increasingly important for biomedical research, but large-scale metabolite identification in untargeted metabolomics is still challenging. Here, we present Jumbo Mass spectrometry-based Program of Metabolomics (JUMPm) software, a streamlined software tool for identifying potential metabolite formulas and structures in mass spectrometry. During database search, the false discovery rate is evaluated by a target-decoy strategy, where the decoys are produced by breaking the octet rule of chemistry. We illustrated the utility of JUMPm by detecting metabolite formulas and structures from liquid chromatography coupled tandem mass spectrometry (LC-MS/MS) analyses of unlabeled and stable-isotope labeled yeast samples. We also benchmarked the performance of JUMPm by analyzing a mixed sample from a commercially available metabolite library in both hydrophilic and hydrophobic LC-MS/MS. These analyses confirm that metabolite identification can be significantly improved by estimating the element composition in formulas using stable isotope labeling, or by introducing LC retention time during a spectral library search, which are incorporated into JUMPm functions. Finally, we compared the performance of JUMPm and two commonly used programs, Compound Discoverer 3.1 and MZmine 2, with respect to putative metabolite identifications. Our results indicate that JUMPm is an effective tool for metabolite identification of both unlabeled and labeled data in untargeted metabolomics.

scholarly journals Proteomic profiling dataset of chemical perturbations in multiple biological backgrounds

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Deborah O. Dele-Oni ◽  
Karen E. Christianson ◽  
Shawn B. Egri ◽  
Alvaro Sebastian Vaca Jacome ◽  
Katherine C. DeRuff ◽  
...  
Keyword(s):  
Large Scale ◽  
Cell Model ◽  
Cellular Responses ◽  
Proteomic Profiling ◽  
Reduced Representation ◽  
Link Type ◽  
Original Dataset ◽  
Quality Control Metrics ◽  
Biological Insight ◽  
Chromatin Profiling

AbstractWhile gene expression profiling has traditionally been the method of choice for large-scale perturbational profiling studies, proteomics has emerged as an effective tool in this context for directly monitoring cellular responses to perturbations. We previously reported a pilot library containing 3400 profiles of multiple perturbations across diverse cellular backgrounds in the reduced-representation phosphoproteome (P100) and chromatin space (Global Chromatin Profiling, GCP). Here, we expand our original dataset to include profiles from a new set of cardiotoxic compounds and from astrocytes, an additional neural cell model, totaling 5300 proteomic signatures. We describe filtering criteria and quality control metrics used to assess and validate the technical quality and reproducibility of our data. To demonstrate the power of the library, we present two case studies where data is queried using the concept of “connectivity” to obtain biological insight. All data presented in this study have been deposited to the ProteomeXchange Consortium with identifiers PXD017458 (P100) and PXD017459 (GCP) and can be queried at https://clue.io/proteomics.

scholarly journals System design for inferring colony-level pollination activity through miniature bee-mounted sensors

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Haron M. Abdel-Raziq ◽  
Daniel M. Palmer ◽  
Phoebe A. Koenig ◽  
Alyosha C. Molnar ◽  
Kirstin H. Petersen
Keyword(s):  
Data Acquisition ◽  
Honey Bees ◽  
Large Scale ◽  
Physical World ◽  
Cluttered Environments ◽  
Robotic Mapping ◽  
Large Scale Data ◽  
Trade Offs ◽  
Large Numbers ◽  
Engineered Systems

AbstractIn digital agriculture, large-scale data acquisition and analysis can improve farm management by allowing growers to constantly monitor the state of a field. Deploying large autonomous robot teams to navigate and monitor cluttered environments, however, is difficult and costly. Here, we present methods that would allow us to leverage managed colonies of honey bees equipped with miniature flight recorders to monitor orchard pollination activity. Tracking honey bee flights can inform estimates of crop pollination, allowing growers to improve yield and resource allocation. Honey bees are adept at maneuvering complex environments and collectively pool information about nectar and pollen sources through thousands of daily flights. Additionally, colonies are present in orchards before and during bloom for many crops, as growers often rent hives to ensure successful pollination. We characterize existing Angle-Sensitive Pixels (ASPs) for use in flight recorders and calculate memory and resolution trade-offs. We further integrate ASP data into a colony foraging simulator and show how large numbers of flights refine system accuracy, using methods from robotic mapping literature. Our results indicate promising potential for such agricultural monitoring, where we leverage the superiority of social insects to sense the physical world, while providing data acquisition on par with explicitly engineered systems.

scholarly journals Design of Self-Tuning Regulator for Large-Scale Interconnected Hammerstein Systems

2016 ◽  
Vol 2016 ◽  
pp. 1-13 ◽  
Author(s):  
Mourad Elloumi ◽  
Samira Kamoun
Keyword(s):  
Large Scale ◽  
Recursive Algorithm ◽  
Minimum Variance ◽  
Parametric Estimation ◽  
Hammerstein Model ◽  
Stochastic Nonlinear Systems ◽  
Hydraulic Systems ◽  
Self Tuning ◽  
Variance Approach ◽  
Error Method

This paper deals with the self-tuning regulator for large-scale stochastic nonlinear systems, which are composed of several interconnected nonlinear monovariable subsystems. Each interconnected subsystem is described by discrete Hammerstein model with unknown and time-varying parameters. This self-tuning control is developed on the basis of the minimum variance approach and is combined by a recursive algorithm in the estimation step. The parametric estimation step is performed on the basis of the prediction error method and the least-squares techniques. Simulation results of the proposed self-tuning regulator for two interconnected nonlinear hydraulic systems show the reliability and effectiveness of the developed method.

scholarly journals SkewIT: The Skew Index Test for large-scale GC Skew analysis of bacterial genomes

2020 ◽  
Vol 16 (12) ◽  
pp. e1008439
Author(s):  
Jennifer Lu ◽  
Steven L. Salzberg
Keyword(s):  
Large Scale ◽  
Analysis Tool ◽  
Index Test ◽  
Bacterial Genomes ◽  
Phylogenetic Groups ◽  
Bacterial Phyla ◽  
Link Type ◽  
Gc Skew ◽  
A Genome ◽  
Web App

GC skew is a phenomenon observed in many bacterial genomes, wherein the two replication strands of the same chromosome contain different proportions of guanine and cytosine nucleotides. Here we demonstrate that this phenomenon, which was first discovered in the mid-1990s, can be used today as an analysis tool for the 15,000+ complete bacterial genomes in NCBI’s Refseq library. In order to analyze all 15,000+ genomes, we introduce a new method, SkewIT (Skew Index Test), that calculates a single metric representing the degree of GC skew for a genome. Using this metric, we demonstrate how GC skew patterns are conserved within certain bacterial phyla, e.g. Firmicutes, but show different patterns in other phylogenetic groups such as Actinobacteria. We also discovered that outlier values of SkewIT highlight potential bacterial mis-assemblies. Using our newly defined metric, we identify multiple mis-assembled chromosomal sequences in previously published complete bacterial genomes. We provide a SkewIT web app https://jenniferlu717.shinyapps.io/SkewIT/ that calculates SkewI for any user-provided bacterial sequence. The web app also provides an interactive interface for the data generated in this paper, allowing users to further investigate the SkewI values and thresholds of the Refseq-97 complete bacterial genomes. Individual scripts for analysis of bacterial genomes are provided in the following repository: https://github.com/jenniferlu717/SkewIT.

scholarly journals PaperBLAST: Text-mining papers for information about homologs

2017 ◽  
Author(s):  
Morgan N. Price ◽  
Adam P. Arkin
Keyword(s):  
Text Mining ◽  
Genome Sequencing ◽  
Full Text ◽  
Large Scale ◽  
Scientific Literature ◽  
Protein Sequences ◽  
Protein Coding ◽  
Link Protein ◽  
Protein Coding Genes ◽  
Link Type

AbstractLarge-scale genome sequencing has identified millions of protein-coding genes whose function is unknown. Many of these proteins are similar to characterized proteins from other organisms, but much of this information is missing from annotation databases and is hidden in the scientific literature. To make this information accessible, PaperBLAST uses EuropePMC to search the full text of scientific articles for references to genes. PaperBLAST also takes advantage of curated resources that link protein sequences to scientific articles (Swiss-Prot, GeneRIF, and EcoCyc). PaperBLAST’s database includes over 700,000 scientific articles that mention over 400,000 different proteins. Given a protein of interest, PaperBLAST quickly finds similar proteins that are discussed in the literature and presents snippets of text from relevant articles or from the curators. PaperBLAST is available at http://papers.genomics.lbl.gov/.

scholarly journals CrosstalkNet: mining large-scale bipartite co-expression networks to characterize epi-stroma crosstalk

2017 ◽  
Author(s):  
Venkata Manem ◽  
George Adam ◽  
Tina Gruosso ◽  
Mathieu Gigoux ◽  
Nicholas Bertos ◽  
...  
Keyword(s):  
Stromal Cells ◽  
Large Scale ◽  
Network Visualization ◽  
Visualization Tool ◽  
Biological Processes ◽  
Web Based ◽  
Link Type ◽  
A Cell ◽  
Large Scale Networks ◽  
User Friendly

ABSTRACTBackground:Over the last several years, we have witnessed the metamorphosis of network biology from being a mere representation of molecular interactions to models enabling inference of complex biological processes. Networks provide promising tools to elucidate intercellular interactions that contribute to the functioning of key biological pathways in a cell. However, the exploration of these large-scale networks remains a challenge due to their high-dimensionality.Results:CrosstalkNet is a user friendly, web-based network visualization tool to retrieve and mine interactions in large-scale bipartite co-expression networks. In this study, we discuss the use of gene co-expression networks to explore the rewiring of interactions between tumor epithelial and stromal cells. We show how CrosstalkNet can be used to efficiently visualize, mine, and interpret large co-expression networks representing the crosstalk occurring between the tumour and its microenvironment.Conclusion:CrosstalkNet serves as a tool to assist biologists and clinicians in exploring complex, large interaction graphs to obtain insights into the biological processes that govern the tumor epithelial-stromal crosstalk. A comprehensive tutorial along with case studies are provided with the application.Availability:The web-based application is available at the following location: http://epistroma.pmgenomics.ca/app/. The code is open-source and freely available from http://github.com/bhklab/EpiStroma-webapp.Contact:[email protected]

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