scholarly journals OpenMS: a flexible open-source software platform for mass spectrometry data analysis

2016 ◽  
Vol 13 (9) ◽  
pp. 741-748 ◽  
Author(s):  
Hannes L Röst ◽  
Timo Sachsenberg ◽  
Stephan Aiche ◽  
Chris Bielow ◽  
Hendrik Weisser ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Data Analysis ◽  
Open Source ◽  
Open Source Software ◽  
Mass Spectrometry Data ◽  
Software Platform

scholarly journals Patroon: Open Source Software Platform for Environmental Mass Spectrometry Based Non-target Screening

2020 ◽  
Author(s):  
Rick Helmus ◽  
Thomas Ter laak ◽  
Pim de Voogt ◽  
Annemarie van Wezel ◽  
Emma Schymanski
Keyword(s):  
Mass Spectrometry ◽  
Open Source ◽  
Open Source Software ◽  
Current Data ◽  
Environmental Data ◽  
Software Platform ◽  
Environmental Sciences ◽  
Target Analysis ◽  
Usage Evaluation ◽  
Target Screening

Abstract Mass spectrometry based non-target analysis is increasingly adopted in environmental sciences to screen and identify numerous chemicals simultaneously in highly complex samples. However, current data processing software either lack functionality for environmental sciences, solve only part of the workflow, are not openly available and/or are restricted in input data formats. In this paper we present patRoon, a new R based open-source software platform, which provides comprehensive, fully tailoredand straightforwardnon-target analysis workflows. This platform makes the usage, evaluation and mixing of well-tested algorithms seamless by harmonizing various commonly (primarily open) software tools under a consistent interface. In addition, patRoonoffersvarious functionality and strategies tosimplify and perform automated processing of complex (environmental) data effectively.patRoon implements several effective optimization strategies to significantly reduce computational times. The ability of patRoon to perform a straightforward and effective non-target analysis was demonstrated with real-world environmental samples, showing thatpatRoonmakes comprehensive (environmental) non-target analysis readily accessible to a wider community of researchers.

scholarly journals patRoon: open source software platform for environmental mass spectrometry based non-target screening

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Rick Helmus ◽  
Thomas L. ter Laak ◽  
Annemarie P. van Wezel ◽  
Pim de Voogt ◽  
Emma L. Schymanski
Keyword(s):  
Mass Spectrometry ◽  
Open Source ◽  
Open Source Software ◽  
Treatment Plant ◽  
Drinking Water Treatment ◽  
Current Data ◽  
Environmental Data ◽  
Software Platform ◽  
Environmental Sciences ◽  
Target Analysis

AbstractMass spectrometry based non-target analysis is increasingly adopted in environmental sciences to screen and identify numerous chemicals simultaneously in highly complex samples. However, current data processing software either lack functionality for environmental sciences, solve only part of the workflow, are not openly available and/or are restricted in input data formats. In this paper we present patRoon, a new R based open-source software platform, which provides comprehensive, fully tailored and straightforward non-target analysis workflows. This platform makes the use, evaluation and mixing of well-tested algorithms seamless by harmonizing various common (primarily open) software tools under a consistent interface. In addition, patRoon offers various functionality and strategies to simplify and perform automated processing of complex (environmental) data effectively. patRoon implements several effective optimization strategies to significantly reduce computational times. The ability of patRoon to perform time-efficient and automated non-target data annotation of environmental samples is demonstrated with a simple and reproducible workflow using open-access data of spiked samples from a drinking water treatment plant study. In addition, the ability to easily use, combine and evaluate different algorithms was demonstrated for three commonly used feature finding algorithms. This article, combined with already published works, demonstrate that patRoon helps make comprehensive (environmental) non-target analysis readily accessible to a wider community of researchers.

scholarly journals Free Open Source Software for Protein and Peptide Mass Spectrometry-based Science

2021 ◽  
Vol 22 ◽  
Author(s):  
Filippo Rusconi
Keyword(s):  
Mass Spectrometry ◽  
Data Analysis ◽  
Open Source ◽  
Open Source Software ◽  
Interactive Graphics ◽  
Standard Format ◽  
Mass Data ◽  
Peptide Mass ◽  
Peptide Mass Spectrometry ◽  
Proteins And Peptides

: In the field of biology, and specifically in protein and peptide science, the power of mass spectrometry is that it is applicable to a vast spectrum of applications. Mass spectrometry can be applied to identify proteins and peptides in complex mixtures, to identify and locate post-translational modifications, to characterize the structure of proteins and peptides to the most detailed level or to detect protein–ligand non-covalent interactions. Thanks to the Free and Open Source Software (FOSS) movement, scientists have limitless opportunities to deepen their skills in software development to code software that solves mass spectrometric data analysis problems. After conversion of raw data files to open standard format files, the entire spectrum of data analysis tasks can now be performed integrally on FOSS platforms, like GNU/Linux, and only with FOSS solutions. This review presents a brief history of mass spectrometry open file formats and goes on with the description of FOSS projects that are commonly used in protein and peptide mass spectrometry fields of endeavor: identification projects that involve mostly automated pipelines, like proteomics and peptidomics, and bio-structural characterization projects that most often involve manual scrutiny of the mass data. Projects of the last kind usually involve software that allows the user to delve into the mass data in an interactive graphics-oriented manner. Software projects were thus categorized on the basis of these criteria: software libraries for software developers vs desktop-based graphical user interface, software for the end user and automated pipeline-based data processing vs interactive graphics-based mass data scrutiny.

scholarly journals patRoon: Open source software platform for environmental mass spectrometry based non-target screening

2020 ◽  
Author(s):  
Rick Helmus ◽  
Thomas Ter laak ◽  
Annemarie van Wezel ◽  
Pim de Voogt ◽  
Emma Schymanski
Keyword(s):  
Mass Spectrometry ◽  
Open Source ◽  
Open Source Software ◽  
Treatment Plant ◽  
Drinking Water Treatment ◽  
Current Data ◽  
Environmental Data ◽  
Software Platform ◽  
Environmental Sciences ◽  
Target Analysis

Abstract Mass spectrometry based non-target analysis is increasingly adopted in environmental sciences to screen and identify numerous chemicals simultaneously in highly complex samples. However, current data processing software either lack functionality for environmental sciences, solve only part of the workflow, are not openly available and/or are restricted in input data formats. In this paper we present patRoon, a new R based open-source software platform, which provides comprehensive, fully tailored and straightforward non-target analysis workflows. This platform makes the use, evaluation and mixing of well-tested algorithms seamless by harmonizing various common (primarily open) software tools under a consistent interface. In addition, patRoon offers various functionality and strategies to simplify and perform automated processing of complex (environmental) data effectively. patRoon implements several effective optimization strategies to significantly reduce computational times. The ability of patRoon to perform time-efficient and automated non-target data annotation of environmental samples is demonstrated with a simple and reproducible workflow using open-access data of spiked samples from a drinking water treatment plant study. In addition, the ability to easily use, combine and evaluate different algorithms was demonstrated for three commonly used feature finding algorithms. This article, combined with already published works, demonstrate that patRoon helps make comprehensive (environmental) non-target analysis readily accessible to a wider community of researchers.

scholarly journals Integrated multi-modality image-guided navigation for neurosurgery: open-source software platform using state-of-the-art clinical hardware

2021 ◽  
Author(s):  
Jonathan Shapey ◽  
Thomas Dowrick ◽  
Rémi Delaunay ◽  
Eleanor C. Mackle ◽  
Stephen Thompson ◽  
...  
Keyword(s):  
Skull Base ◽  
Open Source ◽  
Open Source Software ◽  
Skull Base Surgery ◽  
Patient Specific ◽  
Software Platform ◽  
Image Guided ◽  
Phantom Model ◽  
Technical Requirements ◽  
Navigated Ultrasound

Abstract Purpose Image-guided surgery (IGS) is an integral part of modern neuro-oncology surgery. Navigated ultrasound provides the surgeon with reconstructed views of ultrasound data, but no commercial system presently permits its integration with other essential non-imaging-based intraoperative monitoring modalities such as intraoperative neuromonitoring. Such a system would be particularly useful in skull base neurosurgery. Methods We established functional and technical requirements of an integrated multi-modality IGS system tailored for skull base surgery with the ability to incorporate: (1) preoperative MRI data and associated 3D volume reconstructions, (2) real-time intraoperative neurophysiological data and (3) live reconstructed 3D ultrasound. We created an open-source software platform to integrate with readily available commercial hardware. We tested the accuracy of the system’s ultrasound navigation and reconstruction using a polyvinyl alcohol phantom model and simulated the use of the complete navigation system in a clinical operating room using a patient-specific phantom model. Results Experimental validation of the system’s navigated ultrasound component demonstrated accuracy of $$<4.5\,\hbox {mm}$$ < 4.5 mm and a frame rate of 25 frames per second. Clinical simulation confirmed that system assembly was straightforward, could be achieved in a clinically acceptable time of $$<15\,\hbox {min}$$ < 15 min and performed with a clinically acceptable level of accuracy. Conclusion We present an integrated open-source research platform for multi-modality IGS. The present prototype system was tailored for neurosurgery and met all minimum design requirements focused on skull base surgery. Future work aims to optimise the system further by addressing the remaining target requirements.

scholarly journals CLMSVault: A Software Suite for Protein Cross-Linking Mass-Spectrometry Data Analysis and Visualization

2017 ◽  
Vol 16 (7) ◽  
pp. 2645-2652 ◽  
Author(s):  
Mathieu Courcelles ◽  
Jasmin Coulombe-Huntington ◽  
Émilie Cossette ◽  
Anne-Claude Gingras ◽  
Pierre Thibault ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Data Analysis ◽  
Mass Spectrometry Data ◽  
Cross Linking ◽  
Software Suite ◽  
Protein Cross Linking

A collection of open source applications for mass spectrometry data mining

PROTEOMICS ◽  
2014 ◽  
Vol 14 (20) ◽  
pp. 2275-2279 ◽  
Author(s):  
Óscar Gallardo ◽  
David Ovelleiro ◽  
Marina Gay ◽  
Montserrat Carrascal ◽  
Joaquin Abian
Keyword(s):  
Mass Spectrometry ◽  
Data Mining ◽  
Open Source ◽  
Mass Spectrometry Data

scholarly journals OptFlux: an open-source software platform for in silico metabolic engineering

2010 ◽  
Vol 4 (1) ◽  
Author(s):  
Isabel Rocha ◽  
Paulo Maia ◽  
Pedro Evangelista ◽  
Paulo Vilaça ◽  
Simão Soares ◽  
...  
Keyword(s):  
Metabolic Engineering ◽  
Open Source ◽  
Open Source Software ◽  
In Silico ◽  
Software Platform

scholarly journals Open Plot Project: an open-source toolkit for 3-D structural data analysis

Solid Earth ◽  
2011 ◽  
Vol 2 (1) ◽  
pp. 53-63 ◽  
Author(s):  
S. Tavani ◽  
P. Arbues ◽  
M. Snidero ◽  
N. Carrera ◽  
J. A. Muñoz
Keyword(s):  
Spatial Distribution ◽  
Data Analysis ◽  
Open Source ◽  
Open Source Software ◽  
Source Code ◽  
Structural Data ◽  
Geological Modelling ◽  
Analysis Tools ◽  
Transect Analysis ◽  
Selection Of

Abstract. In this work we present the Open Plot Project, an open-source software for structural data analysis, including a 3-D environment. The software includes many classical functionalities of structural data analysis tools, like stereoplot, contouring, tensorial regression, scatterplots, histograms and transect analysis. In addition, efficient filtering tools are present allowing the selection of data according to their attributes, including spatial distribution and orientation. This first alpha release represents a stand-alone toolkit for structural data analysis. The presence of a 3-D environment with digitalising tools allows the integration of structural data with information extracted from georeferenced images to produce structurally validated dip domains. This, coupled with many import/export facilities, allows easy incorporation of structural analyses in workflows for 3-D geological modelling. Accordingly, Open Plot Project also candidates as a structural add-on for 3-D geological modelling software. The software (for both Windows and Linux O.S.), the User Manual, a set of example movies (complementary to the User Manual), and the source code are provided as Supplement. We intend the publication of the source code to set the foundation for free, public software that, hopefully, the structural geologists' community will use, modify, and implement. The creation of additional public controls/tools is strongly encouraged.

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