Description Usage Format Author(s) References Examples
An data set of LC-MS features, obtained from twenty apples. The last ten apples are spiked with known compounds. This set provides a test case for biomarker selection methods: the task is to retrieve the true biomarker variables. The raw LC-MS data have been converted to CDF format and processed with XCMS to obtain the features.
1 |
The format is a list of four elements:
the m/z values of the features (rounded)
the retention times of the features
the intensities of the features in the individual samples
the indices of the "true" biomarkers
Pietro Franceschi
P. Franceschi, D. Masuero, U. Vrhovsek, F. Mattivi and R. Wehrens: A benchmark spike-in data set for biomarker identification in metabolomics. J. Chemom. 26, 16-24 (2012)
R. Wehrens, P. Franceschi, U. Vrhovsek and F. Mattivi. Stability-based biomarker selection. Analytica Chimica Acta (2011), 705, 15-23. http://dx.doi.org/10.1016/j.aca.2011.01.039.
1 2 3 4 5 | data(spikedApples)
## show features identified in all apples
plot(spikedApples$rt, spikedApples$mz,
xlab = "Retention time (s)", ylab = "m/z",
main = "Spiked apples - subset")
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Loading required package: pls
Attaching package: ‘pls’
The following object is masked from ‘package:stats’:
loadings
Loading required package: glmnet
Loading required package: Matrix
Loaded glmnet 4.0-2
Loading required package: MASS
Loading required package: st
Loading required package: sda
Loading required package: entropy
Loading required package: corpcor
Loading required package: fdrtool
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