Details

Autor(en) / Beteiligte

• Gatto, Laurent
• Hansen, Kasper D
• Hoopmann, Michael R
• Hermjakob, Henning
• Kohlbacher, Oliver
• Beyer, Andreas

Titel

Testing and Validation of Computational Methods for Mass Spectrometry

Ist Teil von

• Journal of proteome research, 2016-03, Vol.15 (3), p.809-814

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2016

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• High-throughput methods based on mass spectrometry (proteomics, metabolomics, lipidomics, etc.) produce a wealth of data that cannot be analyzed without computational methods. The impact of the choice of method on the overall result of a biological study is often underappreciated, but different methods can result in very different biological findings. It is thus essential to evaluate and compare the correctness and relative performance of computational methods. The volume of the data as well as the complexity of the algorithms render unbiased comparisons challenging. This paper discusses some problems and challenges in testing and validation of computational methods. We discuss the different types of data (simulated and experimental validation data) as well as different metrics to compare methods. We also introduce a new public repository for mass spectrometric reference data sets (http://compms.org/RefData) that contains a collection of publicly available data sets for performance evaluation for a wide range of different methods.