R/signals_int.R

In user05011988/prova: Reliable automatic profiling of 1D 1H NMR Spectra, with additional tools for analysis

#' Helper function to edit line shape fitting
#'
#' @param imported_data imported data
#' @param final_output final_output
#' @param spectrum_index spectrum_index
#' @param signals_introduce signals_introduce
#' @param ROI_profile ROI_profile
#' @return provisional_data
#' @export signals_int


signals_int = function(imported_data, final_output,spectrum_index,signals_introduce,ROI_profile) {

    #Preparation of necessary variables and folders to store figures and information of the fitting

  ROI_buckets = which.min(abs(as.numeric(ROI_profile[1, 1])-imported_data$ppm)):which.min(abs(as.numeric(ROI_profile[1, 2])-imported_data$ppm))

  Xdata= as.numeric(imported_data$ppm[ROI_buckets])
    Ydata = as.numeric(imported_data$dataset[spectrum_index, ROI_buckets])
    program_parameters=imported_data$program_parameters
    program_parameters$freq = imported_data$freq
    program_parameters$ROI_buckets = ROI_buckets
    program_parameters$buck_step = imported_data$buck_step


      signals_to_quantify = which(ROI_profile[, 5] >0)
      signals_codes = signals_names = rep(NA,nrow(ROI_profile))
      for (i in seq(nrow(ROI_profile))) {
        signals_codes[i] = which(colnames(final_output$quantification) == make.names(paste(ROI_profile[i,
                                                                                                       4],ROI_profile[i,5],sep='_')))
        signals_names[i] = as.character(colnames(final_output$quantification)[signals_codes[i]])
      }

      # program_parameters$clean_fit = clean_fit
experiment_name = imported_data$Experiments[[spectrum_index]]


fitting_type=ROI_profile[1,3]

      #Fitting of the signals
      multiplicities=signals_introduce[,6]
      roof_effect=signals_introduce[,7]
      signals_parameters=as.vector(t(signals_introduce[,1:5]))
      Xdata_2=imported_data$ppm
      Ydata_2 = as.numeric(imported_data$dataset[spectrum_index, ])

      program_parameters$freq=imported_data$freq
      fitted_signals = signal_fitting(signals_parameters,
                                         Xdata_2,multiplicities,roof_effect,program_parameters$freq)

      dim(signals_parameters) = c(5, length(signals_parameters)/5)
      rownames(signals_parameters) = c(
        'intensity',
        '$chemical_shift',
        'half_bandwidth',
        'gaussian',
        'J_coupling'
         )

      #Generation of output data about the fitting and of the necessary variables for the generation ofa figure
      dummy = output_generator(
        signals_to_quantify,
        fitted_signals,
        Ydata_2,
        Xdata_2,
        signals_parameters,multiplicities,program_parameters$buck_step
      )
      output_data=dummy$output_data
      error1=dummy$error1

      #Generation of the dataframe with the final output variables
      results_to_save = data.frame(
        chemical_shift = output_data$chemical_shift,
        quantification = output_data$quantification,
        signal_area_ratio = output_data$signal_area_ratio,
        fitting_error = output_data$fitting_error,
        intensity = output_data$intensity,
        half_bandwidth = output_data$half_bandwidth
      )

      #Adaptation of the quantification to de-scaled Ydata

      #Generation of the figure when the conditions specified in the Parameters file are accomplished
      plot_data = rbind(
        output_data$signals_sum,
        output_data$baseline_sum,
        output_data$fitted_sum,
        output_data$signals
      )
      plot_data=plot_data[,ROI_buckets]
      rownames(plot_data) = c("signals_sum",
        "baseline_sum",
        "fitted_sum",
        make.names(paste(ROI_profile[,4],ROI_profile[,5],sep='_')),rep('additional signal',dim(plot_data)[1]-length(ROI_profile[,4])-3))

      plotdata2 = data.frame(Xdata,
        Ydata,
        plot_data[3, ],
        plot_data[2, ] )
      plotdata3 <- reshape2::melt(plotdata2, id = "Xdata")
      plotdata3$variable = c(
        rep('Original Spectrum', length(Ydata)),
        rep('Generated Spectrum', length(Ydata)),
        rep('Generated Background', length(Ydata))
      )

      colors=c('red','blue','black','brown','cyan','green','yellow')
      p=plot_ly(plotdata3,x=~Xdata,y=~value,color=~variable,type='scatter',mode='lines',fill=NULL) %>% layout(xaxis = list(range=c(Xdata[1],Xdata[length(Xdata)]),title = 'ppm'), yaxis = list(range=c(0,max(Ydata)),title = "Intensity (arbitrary unit)"))
      for (i in 4:nrow(plot_data)) {
        plotdata5 =  data.frame(Xdata=Xdata, variable=rownames(plot_data)[i] ,value=plot_data[i,])

        p=p %>%add_trace(data=plotdata5,x=~Xdata,y=~value,name=~variable,type='scatter',mode='lines',fill='tozeroy',fillcolor=colors[i-3])
      }


      signals_parameters=rbind(signals_parameters,multiplicities,roof_effect)
      if (fitting_type == "Clean Fitting") {
        colnames(signals_parameters)=make.names(paste(ROI_profile[,4],ROI_profile[,5],sep='_'))
      } else {
        colnames(signals_parameters)=c(make.names(paste(ROI_profile[,4],ROI_profile[,5],sep='_')),paste('baseline_signal',seq(ncol(signals_parameters)-nrow(ROI_profile)),sep='_'))
      }
      provisional_data=list()
    provisional_data$signals_parameters=signals_parameters
    provisional_data$program_parameters=program_parameters
    provisional_data$p=p
    # provisional_data$p2=p2
    provisional_data$Xdata=Xdata
    provisional_data$Ydata=Ydata
    # provisional_data$final_output=final_output
    provisional_data$results_to_save=results_to_save
    provisional_data$error1=error1
    # provisional_data$FeaturesMatrix=FeaturesMatrix
    # provisional_data$fitted_signals=fitted_signals[,ROI_buckets]

    provisional_data$spectrum_index=spectrum_index
    provisional_data$signals_codes=signals_codes
    provisional_data$signals_names=signals_names

    provisional_data$fitting_type=fitting_type
    provisional_data$ROI_profile=ROI_profile
    provisional_data$final_output=final_output
    provisional_data$plot_data=plot_data


  return(provisional_data)
}