The R toobox covers all basic processing and analysis steps, including:
- Data Import
- Fast read-in of 1D NMR spectra in Bruker file format
- Metadata for each sample
- Spectrometer-related acquisition parameters (eg. frequency, pulse program, receiver gain)
- Pre-processing details (eg. time of acquisition, number or data points in time domain, selected AU program)
- Spectral Quality Assessment
- Detection of baseline distortions
- Water suppression - quality index
- Effectiveness shimming / magnetic field homogeneiety using TSP line widths
- Signal to noise estimation
- Data Pre-Processing
- Referencing to external standard (TSP) or glucose,
- Non-linear baseline correction,
- Easy excision of spectral areas (eg. residual water)
- Sample Normalisation
- Total area normalisation
- Probablistic quotient normalisation (PQN)
- Multivariate Analysis and Statistics
- Principal Comenent Analysis (PCA), including Hotelling's T2 statistic
- Distance to Model in X space (detection of moderate outliers)
- Orthogoanal-Patial Least Squares (O-PLS) regression and discriminant analysis
- Single or multi-column Y for O-PLS
Statistical model interpretation is supported by aestethically pleasing visualisations using ggplot2.
Many of the provided functions can also be applied to mass spectrometry data.
All functions are well-documented, assessible with the help() function in R.