plyush1993/Multistudy-experiments-with-Multiple-batches

Multistudy metabolomics experiments with multiple batches design

Multistudy-experiments-with-Multiple-batches

The following script is provided some operations for multistudy multibatch experiment:

1). Signal drift correction (EigenMS, VSN, Quantile, Cubic Spline) [1].

2). Missing value imputation and univariate filtering.

3). Multicore machine learning with variables importance ranking and automated feature selection.

4). Unsupervised learning projection, clustering tendency validation and plots generating and saving.

Contact:

Please send any comment, suggestion or question you may have to the author (Dr. Ivan Plyushchenko), email: plyushchenko.ivan@gmail.com.

Citation:

Plyushchenko, I.V., Shakhmatov, D.G. & Rodin, I.A. Algorithm of Combining Chromatography–Mass Spectrometry Untargeted Profiling and Multivariate Analysis for Identification of Marker Substances in Samples of Complex Composition. Inorg Mater 57, 1397–1403 (2021).