Principal component analysis of normalized full spectrum mass spectrometry data in multiMS-toolbox: An effective tool to identify important factors for classification of different metabolic patterns and bacterial strains

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F18%3A43915615" target="_blank" >RIV/60461373:22330/18:43915615 - isvavai.cz</a>

Alternative codes found

RIV/60461373:22340/18:43915615

Result on the web

<a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/rcm.8110" target="_blank" >https://onlinelibrary.wiley.com/doi/abs/10.1002/rcm.8110</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/rcm.8110" target="_blank" >10.1002/rcm.8110</a>

Result language

angličtina

Original language name

Principal component analysis of normalized full spectrum mass spectrometry data in multiMS-toolbox: An effective tool to identify important factors for classification of different metabolic patterns and bacterial strains

Original language description

Rationale Explorative statistical analysis of mass spectrometry data is still a time-consuming step. We analyzed critical factors for application of principal component analysis (PCA) in mass spectrometry and focused on two whole spectrum based normalization techniques and their application in the analysis of registered peak data and, in comparison, in full spectrum data analysis. We used this technique to identify different metabolic patterns in the bacterial culture of Cronobacter sakazakii, an important foodborne pathogen. Methods Two software utilities, the ms-alone, a python-based utility for mass spectrometry data preprocessing and peak extraction, and the multiMS-toolbox, an R software tool for advanced peak registration and detailed explorative statistical analysis, were implemented. The bacterial culture of Cronobacter sakazakii was cultivated on Enterobacter sakazakii Isolation Agar, Blood Agar Base and Tryptone Soya Agar for 24h and 48h and applied by the smear method on an Autoflex speed MALDI-TOF mass spectrometer. Results For three tested cultivation media only two different metabolic patterns of Cronobacter sakazakii were identified using PCA applied on data normalized by two different normalization techniques. Results from matched peak data and subsequent detailed full spectrum analysis identified only two different metabolic patterns - a cultivation on Enterobacter sakazakii Isolation Agar showed significant differences to the cultivation on the other two tested media. The metabolic patterns for all tested cultivation media also proved the dependence on cultivation time. Conclusions Both whole spectrum based normalization techniques together with the full spectrum PCA allow identification of important discriminative factors in experiments with several variable condition factors avoiding any problems with improper identification of peaks or emphasis on bellow threshold peak data. The amounts of processed data remain still manageable. Both implemented software utilities are available free of charge from http://uprt.vscht.cz/ms .

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10606 - Microbiology

Project

<a href="/en/project/GA15-22276S" target="_blank" >GA15-22276S: Preparation of transgenic plants with increased stress resistance</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Rapid Communications in Mass Spectrometry

ISSN

0951-4198

e-ISSN

—

Volume of the periodical

32

Issue of the periodical within the volume

11

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

871-881

UT code for WoS article

000432226100005

EID of the result in the Scopus database

2-s2.0-85047562825