A package developed in R using shiny dashbord, iSTATS (interactive STAtisTical Spectroscopy) have a GUI platform to when user can analize NMR data. From the construction of the matrix, going through a pre-treatment of the data to the application of STOCSY methods, which are used in the study of metabolomics, and among other areas whose characterization and relationship between the molecules are the object of study in NMR technology.
There are 2 ways to install iSTATS, fisrt one is on CRAN (The Comprehensive R Archive Network) and another is from here github.
You can install by R with command install.packages('iSTATS')
or you can use RStudio tool as in the figure below:
First install devtools package with the command install.packages("devtools")
.
After install library(devtools)
, you can install iSTATS with the command install_github("vitor-mendes-iq/iSTATS")
.
After install iSTATS, you must load and run the package with the commands library(iSTATS)
and iSTATS()
, so it will open in the web browser.
iSTATS open on browser in the menu Home where have gif that ilustrate the step to how using iSTATS. On the top it have five menus: Data, Plot, Select, STOCSY and Home.
The first menu that we should use is DATA, where are four sections, one data example and three of then for each kind of file extension: .csv
, .ascii
(Bruker-Topspin export) and .Rdata
.
In this section we need first define the range of spectra that we need to analize (default is 0 - 10 ppm) them on the botton of Choose CSV Files we can click in browse and choose the CSV file that need to have ppm separete by virgula to intenssity signal, like show in figure 2