KOMICS

The Kazusa Metabolomics Portal

 

PowerGet

PowerGet is a suite of data analytical tools developed for liquid chromatography (LC) – high-resolution mass spectrometers (MS).

The developing version of the tool has been called as "PowerSuite", and is renamed to "PowerGet" for public release.

Although the software is initially optimized to the Fourier transformation ion cyclotron resonance (FT-ICR) MS (LTQ-FT, ThermoFisher) and Ortibrap type MS (LTQ-Orbitrap, ThermoFisher), it is also applicable to other apparatus such as UPLC-Q-TOF-MS (Waters) by preparing the input files in proper format and adjusting the peak picking parameters for them. The raw data files of practical studies, which can be analyzed with PowerGet, are available at MassBase (http://webs2.kazusa.or.jp/massbase/) which is one of the biggest repositories of metabolomics data.

PowerGet is constructed with two modules, PowerFT and PowerMatch.

 

PowerFT:

The module detects and characterizes all the metabolite peaks in individual LC-MS data. It provides the following functions.

  • Detection of all the metabolite peaks with high-accurate mass values.
  • Calculation of 13C/12C ratio by deterimating 13C-isotope peak groups, that is utilized for predicting the number of carbon atoms in the metabolite.
  • Prediction the ionization states (ion adducts) of the metabolite peaks, by detecting the peak groups eluted in the similar time and showed the similar peak shape, by which the mass value of non-ionized metabolite is predicted automatically. Prediction of multivalent ion-peaks can also be done.
  • Automatic searching of elemental compositions and compounds entries can be performed by the deduced mass values of non-ionized metabolites.

 

PowerMatch:

The module loads multiple PowerFT results, and performs "alignment" of the metabolite peaks. The peak alignment is a process that makes correspondence of peaks that are expected to be the same metabolites between the multiple samples. This process is essential for the following comparison of the metabolomes between the samples. The alignment data is also useful to evaluate the reproducibility of the peak detections in replication samples, to evaluate the confidence of the prediction of ionization states, and to improve the accuracy of mass values. These results make the researcher easier to annotate the metabolites.

The unique functions of the alignment of PowerMatch are follows.

  • The similarity of MS/MS fragment patterns are considered.
  • As the non-ionized mass values are predicted by PowerFT, the peaks in the samples analyzed by positive mode and negative mode can be aligned.
  • The results of the alignment can be edited.
  • The alignment data can be aligned with other data again.
  • The information of the selected peaks can be exported in the Togo Metabolome Data Format (TogoMD) in batch manner by the ExportManager function.

Download:

PowerGet 3.5.8 (4.66 MB)

Sample data (344 MB)
The sample data includes triplicate analysis of Cosmos flowers, leaves, and mock samples obtained by LC-Orbitrap-MS. The dataset can be opened using PowerMatch module of PowerGet.

* Click once and wait for a while. Due to the security checking system of the server, it may take ~90 seconds to start downloading.

System Requirement:

PowerGet has been tested under following environment. Java Runtime Environment (1.6 or later) is required.

OS: Windows XP / Vista / 7 (32 bit, 64 bit)
Software: Java Runtime Environment (JRE 1.6.0_26)

 

Manual:

Under construction.

Citation:

Use the published paper or the permalink shown below to cite PowerGet.

Publication

Sakurai N, Ara T, Enomoto M, Motegi T, Morishita Y, Kurabayashi A, Iijima Y, Ogata Y, Nakajima D, Suzuki H, and Shibata D (2014) Tools and Databases of the KOMICS web portal for preprocessing, mining, and dissemination of metabolomics data. BioMed Research International, 2014: 194812

Permalink

http://www.kazusa.or.jp/komics/software/PowerGet
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Contact Information:

Nozomu Sakurai, e-mail: sakurai AT kazusa.or.jp

License:

This software is academic free, and is not allowed to use for commercial purpose.