scholarly journals MolNetEnhancer: enhanced molecular networks by integrating metabolome mining and annotation tools

2019 ◽  
Author(s):  
Madeleine Ernst ◽  
Kyo Bin Kang ◽  
Andrés Mauricio Caraballo-Rodríguez ◽  
Louis-Felix Nothias ◽  
Joe Wandy ◽  
...  

AbstractMetabolomics has started to embrace computational approaches for chemical interpretation of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular networking and MS2LDA emerged as molecular mining tools that find molecular families and substructures in mass spectrometry fragmentation data. Moreover, in silico annotation tools obtain and rank candidate molecules for fragmentation spectra. Ideally, all structural information obtained and inferred from these computational tools could be combined to increase the resulting chemical insight one can obtain from a data set. However, integration is currently hampered as each tool has its own output format and efficient matching of data across these tools is lacking. Here, we introduce MolNetEnhancer, a workflow that combines the outputs from molecular networking, MS2LDA, in silico annotation tools (such as Network Annotation Propagation or DEREPLICATOR) and the automated chemical classification through ClassyFire to provide a more comprehensive chemical overview of metabolomics data whilst at the same time illuminating structural details for each fragmentation spectrum. We present examples from four plant and bacterial case studies and show how MolNetEnhancer enables the chemical annotation, visualization, and discovery of the subtle substructural diversity within molecular families. We conclude that MolNetEnhancer is a useful tool that greatly assists the metabolomics researcher in deciphering the metabolome through combination of multiple independent in silico pipelines.

Metabolites ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 144 ◽  
Author(s):  
Madeleine Ernst ◽  
Kyo Bin Kang ◽  
Andrés Mauricio Caraballo-Rodríguez ◽  
Louis-Felix Nothias ◽  
Joe Wandy ◽  
...  

Metabolomics has started to embrace computational approaches for chemical interpretation of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular networking and MS2LDA emerged as molecular mining tools that find molecular families and substructures in mass spectrometry fragmentation data. Moreover, in silico annotation tools obtain and rank candidate molecules for fragmentation spectra. Ideally, all structural information obtained and inferred from these computational tools could be combined to increase the resulting chemical insight one can obtain from a data set. However, integration is currently hampered as each tool has its own output format and efficient matching of data across these tools is lacking. Here, we introduce MolNetEnhancer, a workflow that combines the outputs from molecular networking, MS2LDA, in silico annotation tools (such as Network Annotation Propagation or DEREPLICATOR), and the automated chemical classification through ClassyFire to provide a more comprehensive chemical overview of metabolomics data whilst at the same time illuminating structural details for each fragmentation spectrum. We present examples from four plant and bacterial case studies and show how MolNetEnhancer enables the chemical annotation, visualization, and discovery of the subtle substructural diversity within molecular families. We conclude that MolNetEnhancer is a useful tool that greatly assists the metabolomics researcher in deciphering the metabolome through combination of multiple independent in silico pipelines.


Author(s):  
Lior Shamir

Abstract Several recent observations using large data sets of galaxies showed non-random distribution of the spin directions of spiral galaxies, even when the galaxies are too far from each other to have gravitational interaction. Here, a data set of $\sim8.7\cdot10^3$ spiral galaxies imaged by Hubble Space Telescope (HST) is used to test and profile a possible asymmetry between galaxy spin directions. The asymmetry between galaxies with opposite spin directions is compared to the asymmetry of galaxies from the Sloan Digital Sky Survey. The two data sets contain different galaxies at different redshift ranges, and each data set was annotated using a different annotation method. The results show that both data sets show a similar asymmetry in the COSMOS field, which is covered by both telescopes. Fitting the asymmetry of the galaxies to cosine dependence shows a dipole axis with probabilities of $\sim2.8\sigma$ and $\sim7.38\sigma$ in HST and SDSS, respectively. The most likely dipole axis identified in the HST galaxies is at $(\alpha=78^{\rm o},\delta=47^{\rm o})$ and is well within the $1\sigma$ error range compared to the location of the most likely dipole axis in the SDSS galaxies with $z>0.15$ , identified at $(\alpha=71^{\rm o},\delta=61^{\rm o})$ .


2020 ◽  
Vol 6 ◽  
Author(s):  
Jaime de Miguel Rodríguez ◽  
Maria Eugenia Villafañe ◽  
Luka Piškorec ◽  
Fernando Sancho Caparrini

Abstract This work presents a methodology for the generation of novel 3D objects resembling wireframes of building types. These result from the reconstruction of interpolated locations within the learnt distribution of variational autoencoders (VAEs), a deep generative machine learning model based on neural networks. The data set used features a scheme for geometry representation based on a ‘connectivity map’ that is especially suited to express the wireframe objects that compose it. Additionally, the input samples are generated through ‘parametric augmentation’, a strategy proposed in this study that creates coherent variations among data by enabling a set of parameters to alter representative features on a given building type. In the experiments that are described in this paper, more than 150 k input samples belonging to two building types have been processed during the training of a VAE model. The main contribution of this paper has been to explore parametric augmentation for the generation of large data sets of 3D geometries, showcasing its problems and limitations in the context of neural networks and VAEs. Results show that the generation of interpolated hybrid geometries is a challenging task. Despite the difficulty of the endeavour, promising advances are presented.


2006 ◽  
Vol 39 (2) ◽  
pp. 262-266 ◽  
Author(s):  
R. J. Davies

Synchrotron sources offer high-brilliance X-ray beams which are ideal for spatially and time-resolved studies. Large amounts of wide- and small-angle X-ray scattering data can now be generated rapidly, for example, during routine scanning experiments. Consequently, the analysis of the large data sets produced has become a complex and pressing issue. Even relatively simple analyses become difficult when a single data set can contain many thousands of individual diffraction patterns. This article reports on a new software application for the automated analysis of scattering intensity profiles. It is capable of batch-processing thousands of individual data files without user intervention. Diffraction data can be fitted using a combination of background functions and non-linear peak functions. To compliment the batch-wise operation mode, the software includes several specialist algorithms to ensure that the results obtained are reliable. These include peak-tracking, artefact removal, function elimination and spread-estimate fitting. Furthermore, as well as non-linear fitting, the software can calculate integrated intensities and selected orientation parameters.


1997 ◽  
Vol 1997 ◽  
pp. 143-143
Author(s):  
B.L. Nielsen ◽  
R.F. Veerkamp ◽  
J.E. Pryce ◽  
G. Simm ◽  
J.D. Oldham

High producing dairy cows have been found to be more susceptible to disease (Jones et al., 1994; Göhn et al., 1995) raising concerns about the welfare of the modern dairy cow. Genotype and number of lactations may affect various health problems differently, and their relative importance may vary. The categorical nature and low incidence of health events necessitates large data-sets, but the use of data collected across herds may introduce unwanted variation. Analysis of a comprehensive data-set from a single herd was carried out to investigate the effects of genetic line and lactation number on the incidence of various health and reproductive problems.


2019 ◽  
Vol 8 (2S11) ◽  
pp. 3523-3526

This paper describes an efficient algorithm for classification in large data set. While many algorithms exist for classification, they are not suitable for larger contents and different data sets. For working with large data sets various ELM algorithms are available in literature. However the existing algorithms using fixed activation function and it may lead deficiency in working with large data. In this paper, we proposed novel ELM comply with sigmoid activation function. The experimental evaluations demonstrate the our ELM-S algorithm is performing better than ELM,SVM and other state of art algorithms on large data sets.


2021 ◽  
Author(s):  
Daniel Petras ◽  
Andrés Mauricio Caraballo-Rodríguez ◽  
Alan K. Jarmusch ◽  
Carlos Molina-Santiago ◽  
Julia M. Gauglitz ◽  
...  

Molecular networking of non-targeted tandem mass spectrometry data connects structurally related molecules based on similar fragmentation spectra. Here we report the Chemical Proportionality contextualization of molecular networks. ChemProp scores the changes of abundance between two connected nodes over sequential data series which can be displayed as a direction within the network to prioritize potential biological and chemical transformations or proportional changes of related compounds. We tested the ChemProp workflow on a ground truth data set of defined mixture and highlighted the utility of the tool to prioritize specific molecules within biological samples, including bacterial transformations of bile acids, human drug metabolism and bacterial natural products biosynthesis. The ChemProp workflow is freely available through the Global Natural Products Social Molecular Networking environment.<br><b> </b>


2021 ◽  
Vol 14 (11) ◽  
pp. 2369-2382
Author(s):  
Monica Chiosa ◽  
Thomas B. Preußer ◽  
Gustavo Alonso

Data analysts often need to characterize a data stream as a first step to its further processing. Some of the initial insights to be gained include, e.g., the cardinality of the data set and its frequency distribution. Such information is typically extracted by using sketch algorithms, now widely employed to process very large data sets in manageable space and in a single pass over the data. Often, analysts need more than one parameter to characterize the stream. However, computing multiple sketches becomes expensive even when using high-end CPUs. Exploiting the increasing adoption of hardware accelerators, this paper proposes SKT , an FPGA-based accelerator that can compute several sketches along with basic statistics (average, max, min, etc.) in a single pass over the data. SKT has been designed to characterize a data set by calculating its cardinality, its second frequency moment, and its frequency distribution. The design processes data streams coming either from PCIe or TCP/IP, and it is built to fit emerging cloud service architectures, such as Microsoft's Catapult or Amazon's AQUA. The paper explores the trade-offs of designing sketch algorithms on a spatial architecture and how to combine several sketch algorithms into a single design. The empirical evaluation shows how SKT on an FPGA offers a significant performance gain over high-end, server-class CPUs.


Author(s):  
V. Suresh Babu ◽  
P. Viswanath ◽  
Narasimha M. Murty

Non-parametric methods like the nearest neighbor classifier (NNC) and the Parzen-Window based density estimation (Duda, Hart & Stork, 2000) are more general than parametric methods because they do not make any assumptions regarding the probability distribution form. Further, they show good performance in practice with large data sets. These methods, either explicitly or implicitly estimates the probability density at a given point in a feature space by counting the number of points that fall in a small region around the given point. Popular classifiers which use this approach are the NNC and its variants like the k-nearest neighbor classifier (k-NNC) (Duda, Hart & Stock, 2000). Whereas the DBSCAN is a popular density based clustering method (Han & Kamber, 2001) which uses this approach. These methods show good performance, especially with larger data sets. Asymptotic error rate of NNC is less than twice the Bayes error (Cover & Hart, 1967) and DBSCAN can find arbitrary shaped clusters along with noisy outlier detection (Ester, Kriegel & Xu, 1996). The most prominent difficulty in applying the non-parametric methods for large data sets is its computational burden. The space and classification time complexities of NNC and k-NNC are O(n) where n is the training set size. The time complexity of DBSCAN is O(n2). So, these methods are not scalable for large data sets. Some of the remedies to reduce this burden are as follows. (1) Reduce the training set size by some editing techniques in order to eliminate some of the training patterns which are redundant in some sense (Dasarathy, 1991). For example, the condensed NNC (Hart, 1968) is of this type. (2) Use only a few selected prototypes from the data set. For example, Leaders-subleaders method and l-DBSCAN method are of this type (Vijaya, Murthy & Subramanian, 2004 and Viswanath & Rajwala, 2006). These two remedies can reduce the computational burden, but this can also result in a poor performance of the method. Using enriched prototypes can improve the performance as done in (Asharaf & Murthy, 2003) where the prototypes are derived using adaptive rough fuzzy set theory and as in (Suresh Babu & Viswanath, 2007) where the prototypes are used along with their relative weights. Using a few selected prototypes can reduce the computational burden. Prototypes can be derived by employing a clustering method like the leaders method (Spath, 1980), the k-means method (Jain, Dubes, & Chen, 1987), etc., which can find a partition of the data set where each block (cluster) of the partition is represented by a prototype called leader, centroid, etc. But these prototypes can not be used to estimate the probability density, since the density information present in the data set is lost while deriving the prototypes. The chapter proposes to use a modified leader clustering method called the counted-leader method which along with deriving the leaders preserves the crucial density information in the form of a count which can be used in estimating the densities. The chapter presents a fast and efficient nearest prototype based classifier called the counted k-nearest leader classifier (ck-NLC) which is on-par with the conventional k-NNC, but is considerably faster than the k-NNC. The chapter also presents a density based clustering method called l-DBSCAN which is shown to be a faster and scalable version of DBSCAN (Viswanath & Rajwala, 2006). Formally, under some assumptions, it is shown that the number of leaders is upper-bounded by a constant which is independent of the data set size and the distribution from which the data set is drawn.


2019 ◽  
Vol 15 (S350) ◽  
pp. 406-407
Author(s):  
Sacha Foschino ◽  
Olivier Berné ◽  
Christine Joblin

AbstractObservations of the mid-infrared (mid-IR, 3-15 μm) spectra of photo-dissociation regions reveal ubiquitous, broad and intense emission bands, the aromatic infrared bands (AIBs), attributed to polycyclic aromatic hydrocarbons (PAHs). Studies of the AIBs showed spectral variations (e.g. in the band positions) between different astrophysical objects, or even within single object, thanks to hyperspectral images. The James Webb Space Telescope (JWST) will allow to get further spectral and spatial details compared to former space observatories. This will come with large data sets, which will require specific tools in order to perform efficient scientific analysis.We propose in this study a method based on blind signal separation to reduce the analysis of such large data set to that of a small number of elementary spectra, spectrally representative of the data set and physically interpretable as the spectra of populations of mid-IR emitters. The robustness and fastness of the method are improved compared to former algorithms. It is tested on a ISO-SWS data set, which approaches the best the characteristics of JWST data, from which four elementary spectra are extracted, attributed to cationic, neutral PAHs, evaporating very small grains and large and ionized PAHs.


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