R library for NMR/MS analyses. Workflow includes NMR data import & preprocessing, statistical modelling (PCA, O-PLS), met ID-ing, visualisation (ggplot2, plotly).. Critical functions implemented in C++ using linear algebra packages (Armadillo, Eigen) to improve run-time.
trying to read in raspberry NMR data with both read1d and read1d_raw and saying files don't match specified parameters even though there are valid data in there
smod=opls(X,Y)
Performing discriminant analysis.
Setting CV k-fold parameter to 7. Number of observations in group 2 is too low (n=7) for k=7.
An O-PLS-DA model with 1 predictive and 1 orthogonal components was fitted.
Warning messages:
1: In roc.default(response = Y, predictor = preds_test, quiet = TRUE) :
Deprecated use a matrix as predictor. Unexpected results may be produced, please pass a numeric vector.
2: In roc.default(response = Y, predictor = preds_test, quiet = TRUE) :
Deprecated use a matrix as predictor. Unexpected results may be produced, please pass a numeric vector.