MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data
Reads0
Chats0
TLDR
A new generation of a popular open-source data processing toolbox, MZmine 2 is introduced, suitable for processing large batches of data and has been applied to both targeted and non-targeted metabolomic analyses.Abstract:
Mass spectrometry (MS) coupled with online separation methods is commonly applied for differential and quantitative profiling of biological samples in metabolomic as well as proteomic research. Such approaches are used for systems biology, functional genomics, and biomarker discovery, among others. An ongoing challenge of these molecular profiling approaches, however, is the development of better data processing methods. Here we introduce a new generation of a popular open-source data processing toolbox, MZmine 2. A key concept of the MZmine 2 software design is the strict separation of core functionality and data processing modules, with emphasis on easy usability and support for high-resolution spectra processing. Data processing modules take advantage of embedded visualization tools, allowing for immediate previews of parameter settings. Newly introduced functionality includes the identification of peaks using online databases, MSn data support, improved isotope pattern support, scatter plot visualization, and a new method for peak list alignment based on the random sample consensus (RANSAC) algorithm. The performance of the RANSAC alignment was evaluated using synthetic datasets as well as actual experimental data, and the results were compared to those obtained using other alignment algorithms. MZmine 2 is freely available under a GNU GPL license and can be obtained from the project website at: http://mzmine.sourceforge.net/
. The current version of MZmine 2 is suitable for processing large batches of data and has been applied to both targeted and non-targeted metabolomic analyses.read more
Citations
More filters
Journal ArticleDOI
Omics approaches for food authentication
Marina Creydt,Markus Fischer +1 more
TL;DR: Different analytical approaches beginning with non‐targeted strategies as well as the further developmental stages of transferring the methods to routine laboratories are described.
Journal ArticleDOI
Expansion of RiPP biosynthetic space through integration of pan-genomics and machine learning uncovers a novel class of lanthipeptides.
Alexander M. Kloosterman,Peter Cimermancic,Somayah S. Elsayed,Chao Du,Michalis Hadjithomas,Mohamed S. Donia,Michael A. Fischbach,Gilles P. van Wezel,Marnix H. Medema +8 more
TL;DR: DecRiPPter as discussed by the authors combines a Support Vector Machine (SVM) that identifies candidate RiPP precursors with pan-genomic analyses to identify which of these are encoded within operonlike structures that are part of the accessory genome of a genus.
Journal ArticleDOI
The Effect of LC-MS Data Preprocessing Methods on the Selection of Plasma Biomarkers in Fed vs. Fasted Rats
TL;DR: Investigation of the effect of data preprocessing on biomarker selection in rats concluded that despite considerable differences in the performance of the preprocessing tools, the same biological information could be extracted by any of them.
Journal ArticleDOI
Direct Conjugation of Emerging Contaminants in Arabidopsis: Indication for an Overlooked Risk in Plants?
TL;DR: Naproxen and ibuprofen, two of the most-used human drugs from the Profen family, were conjugated quickly and directly with glutamic acid and glutamine, and further with peptides, in A. thaliana cells and the Arabidopsis plant, highlighting the possibility that the bioactivity of such CECs may be effectively preserved through direct conjugation, a previously overlooked risk.
Journal ArticleDOI
Lipidomics reveals dramatic lipid compositional changes in the maturing postnatal lung
Sydney E. Dautel,Jennifer E. Kyle,Geremy Clair,Ryan L. Sontag,Karl K. Weitz,Anil K. Shukla,Son Nguyen,Young-Mo Kim,Erika M. Zink,Teresa Luders,Charles W. Frevert,Sina A. Gharib,Julia Laskin,James P. Carson,Thomas O. Metz,Richard A. Corley,Charles Ansong +16 more
TL;DR: This study used liquid chromatography-mass spectrometry to investigate the murine lipidome during normal postnatal lung development and revealed several insights, including in sphingolipid-mediated apoptosis, inflammation and energy storage/usage.
References
More filters
Journal ArticleDOI
KEGG: Kyoto Encyclopedia of Genes and Genomes
Minoru Kanehisa,Susumu Goto +1 more
TL;DR: The Kyoto Encyclopedia of Genes and Genomes (KEGG) as discussed by the authors is a knowledge base for systematic analysis of gene functions in terms of the networks of genes and molecules.
Journal ArticleDOI
Random sample consensus: a paradigm for model fitting with applications to image analysis and automated cartography
TL;DR: New results are derived on the minimum number of landmarks needed to obtain a solution, and algorithms are presented for computing these minimum-landmark solutions in closed form that provide the basis for an automatic system that can solve the Location Determination Problem under difficult viewing.
Journal ArticleDOI
Probability-based protein identification by searching sequence databases using mass spectrometry data.
TL;DR: A new computer program, Mascot, is presented, which integrates all three types of search for protein identification by searching a sequence database using mass spectrometry data, and the scoring algorithm is probability based.
Journal ArticleDOI
Locally Weighted Regression: An Approach to Regression Analysis by Local Fitting
TL;DR: Locally weighted regression as discussed by the authors is a way of estimating a regression surface through a multivariate smoothing procedure, fitting a function of the independent variables locally and in a moving fashion analogous to how a moving average is computed for a time series.
Journal ArticleDOI
METLIN: a metabolite mass spectral database.
Colin A. Smith,Grace O'Maille,Elizabeth J. Want,Chuan Qin,Sunia A. Trauger,Theodore R. Brandon,Darlene E. Custodio,Ruben Abagyan,Gary Siuzdak +8 more
TL;DR: METLIN includes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrumetry (MS/MS) Spectra, and LC/MS data.
Related Papers (5)
Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
Mingxun Wang,Jeremy Carver,Vanessa V. Phelan,Laura M. Sanchez,Neha Garg,Yao Peng,Don D. Nguyen,Jeramie D. Watrous,Clifford A. Kapono,Tal Luzzatto-Knaan,Carla Porto,Amina Bouslimani,Alexey V. Melnik,Michael J. Meehan,Wei-Ting Liu,Max Crüsemann,Paul D. Boudreau,Eduardo Esquenazi,Mario Sandoval-Calderón,Roland D. Kersten,Laura A. Pace,Robert A. Quinn,Katherine R. Duncan,Cheng-Chih Hsu,Dimitrios J. Floros,Ronnie G. Gavilan,Karin Kleigrewe,Trent R. Northen,Rachel J. Dutton,Delphine Parrot,Erin E. Carlson,Bertrand Aigle,Charlotte Frydenlund Michelsen,Lars Jelsbak,Christian Sohlenkamp,Pavel A. Pevzner,Anna Edlund,Anna Edlund,Jeffrey S. McLean,Jeffrey S. McLean,Jörn Piel,Brian T. Murphy,Lena Gerwick,Chih-Chuang Liaw,Yu-Liang Yang,Hans-Ulrich Humpf,Maria Maansson,Robert A. Keyzers,Amy C. Sims,Andrew R. Johnson,Ashley M. Sidebottom,Brian E. Sedio,Andreas Klitgaard,Charles B. Larson,Charles B. Larson,Cristopher A. Boya P.,Daniel Torres-Mendoza,David Gonzalez,Denise Brentan Silva,Denise Brentan Silva,Lucas Miranda Marques,Daniel P. Demarque,Egle Pociute,Ellis C. O’Neill,Enora Briand,Enora Briand,Eric J. N. Helfrich,Eve A. Granatosky,Evgenia Glukhov,Florian Ryffel,Hailey Houson,Hosein Mohimani,Jenan J. Kharbush,Yi Zeng,Julia A. Vorholt,Kenji L. Kurita,Pep Charusanti,Kerry L. McPhail,Kristian Fog Nielsen,Lisa Vuong,Maryam Elfeki,Matthew F. Traxler,Niclas Engene,Nobuhiro Koyama,Oliver B. Vining,Ralph S. Baric,Ricardo Pianta Rodrigues da Silva,Samantha J. Mascuch,Sophie Tomasi,Stefan Jenkins,Venkat R. Macherla,Thomas Hoffman,Vinayak Agarwal,Philip G. Williams,Jingqui Dai,Ram P. Neupane,Joshua R. Gurr,Andrés M. C. Rodríguez,Anne Lamsa,Chen Zhang,Kathleen Dorrestein,Brendan M. Duggan,Jehad Almaliti,Pierre-Marie Allard,Prasad Phapale,Louis-Félix Nothias,Theodore Alexandrov,Marc Litaudon,Jean-Luc Wolfender,Jennifer E. Kyle,Thomas O. Metz,Tyler Peryea,Dac-Trung Nguyen,Danielle VanLeer,Paul Shinn,Ajit Jadhav,Rolf Müller,Katrina M. Waters,Wenyuan Shi,Xueting Liu,Lixin Zhang,Rob Knight,Paul R. Jensen,Bernhard O. Palsson,Kit Pogliano,Roger G. Linington,Marcelino Gutiérrez,Norberto Peporine Lopes,William H. Gerwick,William H. Gerwick,Bradley S. Moore,Bradley S. Moore,Pieter C. Dorrestein,Pieter C. Dorrestein,Nuno Bandeira,Nuno Bandeira +135 more
Proposed minimum reporting standards for chemical analysis
Lloyd W. Sumner,Alexander Amberg,Dave Barrett,Michael H. Beale,Richard D. Beger,Clare A. Daykin,Teresa W.-M. Fan,Oliver Fiehn,Royston Goodacre,Julian L. Griffin,Thomas Hankemeier,Nigel Hardy,James M. Harnly,Richard M. Higashi,Joachim Kopka,Andrew N. Lane,John C. Lindon,Philip J. Marriott,Andrew W. Nicholls,Michael D. Reily,John J. Thaden,Mark R. Viant +21 more
A cross-platform toolkit for mass spectrometry and proteomics
Matthew C. Chambers,Brendan MacLean,Robert Burke,Dario Amodei,Daniel Ruderman,Steffen Neumann,Laurent Gatto,Bernd Fischer,Brian S. Pratt,Jarrett D. Egertson,Katherine Hoff,Darren Kessner,Natalie Tasman,Nicholas J. Shulman,Barbara Frewen,Tahmina A Baker,Mi-Youn Brusniak,Christopher Paulse,David M. Creasy,Lisa Flashner,Kian Kani,Chris Moulding,Sean L. Seymour,Lydia M. Nuwaysir,Brent Lefebvre,Frank E. Kuhlmann,Joe Roark,Paape Rainer,Suckau Detlev,Tina Hemenway,Andreas Huhmer,James I. Langridge,Brian Connolly,Trey Chadick,Krisztina Holly,Josh Eckels,Eric W. Deutsch,Robert L. Moritz,Jonathan E. Katz,David B. Agus,Michael J. MacCoss,David L. Tabb,Parag Mallick,Parag Mallick +43 more