Mercurial > repos > workflow4metabolomics > ms2snoop
annotate MS2snoop.R @ 2:a35fde23940e draft
planemo upload commit 7bb8dbe0a0bb34d897daf11c5dd3a92e89c23944
author | workflow4metabolomics |
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date | Wed, 08 Jun 2022 12:37:53 +0000 |
parents | df2672c37732 |
children | c68c94865667 |
rev | line source |
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1 #' |
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2 #' read and process mspurity W4M files |
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3 #' create a summary of fragment for each precursor and a graphics of peseudo |
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4 #' spectra + correlation on which checking of fragment is based on |
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5 #' V3 try to identify and process multiple files for 1 precursor which may |
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6 #' occur if different collision energy are used |
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7 #' V4 elimination of correlation = NA. Correlation is done with precursor, if |
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8 #' precursor is not present correlation with most intense peak |
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9 #' author: Jean-Francois Martin |
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10 #' V5 is versionned, lintR-compliant, packaged, unit-tested, documented and |
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11 #' tested against data from other labs. |
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12 #' new maintainer: Lain Pavot - lain.pavot@inrae.fr |
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13 #' |
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14 #' @import optparse |
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15 #' |
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17 |
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18 assign("MS2SNOOP_VERSION", "1.0.1") |
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19 lockBinding("MS2SNOOP_VERSION", globalenv()) |
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20 |
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21 assign("MISSING_PARAMETER_ERROR", 1) |
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22 lockBinding("MISSING_PARAMETER_ERROR", globalenv()) |
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23 |
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24 assign("BAD_PARAMETER_VALUE_ERROR", 2) |
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25 lockBinding("BAD_PARAMETER_VALUE_ERROR", globalenv()) |
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26 |
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27 assign("MISSING_INPUT_FILE_ERROR", 3) |
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28 lockBinding("MISSING_INPUT_FILE_ERROR", globalenv()) |
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29 |
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30 assign("NO_ANY_RESULT_ERROR", 255) |
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31 lockBinding("NO_ANY_RESULT_ERROR", globalenv()) |
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32 |
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33 assign("DEFAULT_PRECURSOR_PATH", "peaklist_precursors.tsv") |
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34 assign("DEFAULT_FRAGMENTS_PATH", "peaklist_fragments.tsv") |
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35 assign("DEFAULT_COMPOUNDS_PATH", "compounds_pos.txt") |
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36 assign("DEFAULT_OUTPUT_PATH", "compound_fragments_result.txt") |
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37 assign("DEFAULT_TOLMZ", 0.01) |
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38 assign("DEFAULT_TOLRT", 20) |
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39 assign("DEFAULT_MZDECIMAL", 0) |
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40 assign("DEFAULT_R_THRESHOLD", 0.85) |
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41 assign("DEFAULT_MINNUMBERSCAN", 8) |
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42 assign("DEFAULT_SEUIL_RA", 0.5) |
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43 lockBinding("DEFAULT_PRECURSOR_PATH", globalenv()) |
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44 lockBinding("DEFAULT_FRAGMENTS_PATH", globalenv()) |
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45 lockBinding("DEFAULT_COMPOUNDS_PATH", globalenv()) |
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46 lockBinding("DEFAULT_OUTPUT_PATH", globalenv()) |
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47 lockBinding("DEFAULT_TOLMZ", globalenv()) |
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48 lockBinding("DEFAULT_TOLRT", globalenv()) |
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49 lockBinding("DEFAULT_MZDECIMAL", globalenv()) |
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50 lockBinding("DEFAULT_R_THRESHOLD", globalenv()) |
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51 lockBinding("DEFAULT_MINNUMBERSCAN", globalenv()) |
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52 lockBinding("DEFAULT_SEUIL_RA", globalenv()) |
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53 |
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54 assign("DEFAULT_EXTRACT_FRAGMENTS_R_THRESHOLD", 0.85) |
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55 assign("DEFAULT_EXTRACT_FRAGMENTS_SEUIL_RA", 0.1) |
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56 assign("DEFAULT_EXTRACT_FRAGMENTS_TOLMZ", 0.01) |
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57 assign("DEFAULT_EXTRACT_FRAGMENTS_TOLRT", 60) |
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58 lockBinding("DEFAULT_EXTRACT_FRAGMENTS_R_THRESHOLD", globalenv()) |
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59 lockBinding("DEFAULT_EXTRACT_FRAGMENTS_SEUIL_RA", globalenv()) |
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60 lockBinding("DEFAULT_EXTRACT_FRAGMENTS_TOLMZ", globalenv()) |
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61 lockBinding("DEFAULT_EXTRACT_FRAGMENTS_TOLRT", globalenv()) |
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62 |
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63 |
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64 ######################################################################## |
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65 |
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66 #' @title plot_pseudo_spectra |
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67 #' @param x |
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68 #' @param r_threshold |
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69 #' @param fid |
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70 #' @param sum_int |
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71 #' @param vmz |
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72 #' @param cor_abs_int |
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73 #' @param refcol |
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74 #' @param c_name |
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75 #' @description plot_pseudo_spectra |
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76 #' function to compute sum of intensities among scans for all |
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77 #' m/z kept (cor > r_threshold & minimum number of scans) |
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78 #' and plot pseudo spectra |
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79 #' x dataframe scan X fragments with scans number in the 1st column and |
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80 #' ions in next with intensities |
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81 #' fid file id when several a precursor has been detected in several files |
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82 plot_pseudo_spectra <- function( |
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83 x, |
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84 r_threshold, |
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85 fid, |
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86 sum_int, |
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87 vmz, |
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88 cor_abs_int, |
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89 refcol, |
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90 c_name |
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91 ) { |
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92 ## du fait de la difference de nombre de colonne entre la dataframe qui |
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93 ## inclue les scans en 1ere col, mzRef se decale de 1 |
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94 refcol <- refcol - 1 |
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95 ## compute relative intensities max=100% |
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96 rel_int <- sum_int[-1] |
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97 rel_int <- rel_int / max(rel_int) |
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98 |
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99 ## define max value on vertical axis (need to increase in order to plot the |
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100 ## label of fragments) |
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101 ymax <- max(rel_int) + 0.2 * max(rel_int) |
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102 |
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103 par(mfrow = c(2, 1)) |
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104 plot(vmz, rel_int, type = "h", ylim = c(0, ymax), main = c_name) |
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105 ## low correl coef. will be display in grey |
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106 cor_low <- which(round(cor_abs_int, 2) < r_threshold) |
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107 |
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108 lbmzcor <- sprintf("%s(r=%s)", vmz, round(cor_abs_int, 2)) |
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109 |
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110 if (length(cor_low) > 0) { |
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111 text( |
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112 vmz[cor_low], |
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113 rel_int[cor_low], |
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114 lbmzcor[cor_low], |
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115 cex = 0.5, |
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116 col = "grey", |
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117 srt = 90, |
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118 adj = 0 |
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119 ) |
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120 if (length(vmz) - length(cor_low) > 1) { |
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121 text( |
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122 vmz[-c(refcol, cor_low)], |
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123 rel_int[-c(refcol, cor_low)], |
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124 lbmzcor[-c(refcol, cor_low)], |
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125 cex = 0.6, |
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126 col = 1, |
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127 srt = 90, |
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128 adj = 0 |
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129 ) |
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130 } |
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131 } else { |
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132 if (length(vmz) > 1) { |
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133 text( |
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134 vmz[-c(refcol)], |
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135 rel_int[-c(refcol)], |
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136 lbmzcor[-c(refcol)], |
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137 cex = 0.6, |
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138 col = 1, |
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139 srt = 90, |
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140 adj = 0 |
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141 ) |
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142 } |
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143 } |
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144 |
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145 text( |
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146 vmz[refcol], |
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147 rel_int[refcol], |
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148 lbmzcor[refcol], |
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149 cex = 0.8, |
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150 col = 2, |
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151 srt = 90, |
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152 adj = 0 |
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153 ) |
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154 |
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155 ## prepare result file |
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156 corValid <- (round(cor_abs_int, 2) >= r_threshold) ##nolint object_name_linter |
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157 cp_res <- data.frame( |
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158 rep(c_name, length(vmz)), |
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159 rep(fid, length(vmz)), |
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160 vmz, |
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161 cor_abs_int, |
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162 sum_int[-1], |
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163 rel_int, |
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164 corValid |
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165 ) |
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166 |
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167 colnames(cp_res) <- c( |
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168 "compoundName", |
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169 "fileid", |
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170 "fragments_mz", |
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171 "CorWithPrecursor", |
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172 "AbsoluteIntensity", |
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173 "relativeIntensity", |
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174 "corValid" |
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175 ) |
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176 return(cp_res) |
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177 |
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178 } |
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179 |
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180 #' |
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181 #' @title extract_fragments |
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182 #' |
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183 #' @param precursors the precursor list from mspurity |
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184 #' @param fragments the fragments list from ms purity |
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185 #' @param mzref |
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186 #' @param rtref |
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187 #' @param c_name |
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188 #' @param r_threshold default = DEFAULT_EXTRACT_FRAGMENTS_R_THRESHOLD |
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189 #' @param seuil_ra default = DEFAULT_EXTRACT_FRAGMENTS_SEUIL_RA |
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190 #' @param tolmz default = DEFAULT_EXTRACT_FRAGMENTS_TOLMZ |
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191 #' @param tolrt default = DEFAULT_EXTRACT_FRAGMENTS_TOLRT |
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192 #' @returns |
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193 #' |
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194 #' @description |
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195 #' function for extraction of fragments corresponding to precursors |
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196 #' detected by MSPurity |
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197 extract_fragments <- function( ## nolint cyclocomp_linter |
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198 precursors, |
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199 fragments, |
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200 mzref, |
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201 rtref, |
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202 c_name, |
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203 min_number_scan, |
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204 mzdecimal, |
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205 r_threshold=DEFAULT_EXTRACT_FRAGMENTS_R_THRESHOLD, |
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206 seuil_ra=DEFAULT_EXTRACT_FRAGMENTS_SEUIL_RA, |
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207 tolmz=DEFAULT_EXTRACT_FRAGMENTS_TOLMZ, |
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208 tolrt=DEFAULT_EXTRACT_FRAGMENTS_TOLRT |
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209 ) { |
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210 ## filter precursor in the precursors file based on mz and rt in the |
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211 ## compound list |
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212 cat("processing ", c_name, "\n") |
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213 selected_precursors <- which( |
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214 (abs(precursors$precurMtchMZ - mzref) <= tolmz) |
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215 & (abs(precursors$precurMtchRT - rtref) <= tolrt) |
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216 ) |
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217 |
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218 ## check if there is the precursor in the file |
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219 if (length(selected_precursors) > 0) { |
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220 |
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221 sprecini <- precursors[selected_precursors, ] |
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222 |
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223 ## check if fragments corresponding to precursor are found in several |
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224 ## files (collision energy) |
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225 ## this lead to a processing for each fileid |
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226 mf <- levels(as.factor(sprecini$fileid)) |
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227 if (length(mf) > 1 && global_verbose) { |
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228 cat(" several files detected for this compounds :\n") |
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229 } |
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230 |
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231 for (f in seq_along(mf)) { |
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232 |
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233 sprec <- sprecini[sprecini$fileid == mf[f], ] |
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234 |
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235 ## selection of fragment in the fragments file with the grpid common in |
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236 ## both fragments and precursors |
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237 selfrgt <- levels(as.factor(sprec$grpid)) |
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238 sfrgt <- fragments[ |
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239 fragments$grpid %in% selfrgt |
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240 & fragments$fileid == mf[f], |
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241 ] |
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242 |
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243 ## filter fragments on relative intensity seuil_ra = user defined |
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244 ## parameter (MSpurity flags could be used here) |
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245 sfrgtfil <- sfrgt[sfrgt$ra > seuil_ra, ] |
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246 |
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247 mznominal <- round(x = sfrgtfil$mz, mzdecimal) |
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248 sfrgtfil <- data.frame(sfrgtfil, mznominal) |
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249 |
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250 ## creation of cross table row=scan col=mz X=ra |
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251 vmz <- levels(as.factor(sfrgtfil$mznominal)) |
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252 |
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253 if (global_verbose) { |
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254 cat(" fragments :", vmz) |
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255 } |
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256 |
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257 ## mz of precursor in data precursor to check correlation with |
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258 mz_prec <- paste0("mz", round(mean(sprec$mz), mzdecimal)) |
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259 |
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260 for (m in seq_along(vmz)) { |
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261 |
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262 ## absolute intensity |
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263 cln <- c( |
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264 which(colnames(sfrgtfil) == "acquisitionNum"), |
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265 which(colnames(sfrgtfil) == "i") |
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266 ) |
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267 int_mz <- sfrgtfil[sfrgtfil$mznominal == vmz[m], cln] |
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268 colnames(int_mz)[2] <- paste0("mz", vmz[m]) |
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269 |
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270 ## average intensities of mass in duplicate scans |
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271 comp_scans <- aggregate(x = int_mz, by = list(int_mz[[1]]), FUN = mean) |
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272 int_mz <- comp_scans[, -1] |
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273 |
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274 if (m == 1) { |
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275 ds_abs_int <- int_mz |
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276 } else { |
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277 ds_abs_int <- merge( |
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278 x = ds_abs_int, |
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279 y = int_mz, |
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280 by.x = 1, |
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281 by.y = 1, |
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282 all.x = TRUE, |
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283 all.y = TRUE |
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284 ) |
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285 } |
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286 } |
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287 if (global_debug) { |
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288 print(ds_abs_int) |
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289 write.table( |
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290 x = ds_abs_int, |
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291 file = paste0(c_name, "ds_abs_int.txt"), |
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292 row.names = FALSE, |
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293 sep = "\t" |
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294 ) |
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295 } |
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296 |
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297 ## elimination of mz with less than min_number_scan scans (user defined |
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298 ## parameter) |
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299 xmz <- rep(NA, ncol(ds_abs_int) - 1) |
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300 sum_int <- rep(NA, ncol(ds_abs_int)) |
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301 nbxmz <- 0 |
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302 nb_scan_check <- min(nrow(ds_abs_int), min_number_scan) |
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303 |
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304 for (j in 2:ncol(ds_abs_int)) { |
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305 sum_int[j] <- sum(ds_abs_int[j], na.rm = TRUE) |
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306 if (sum(!is.na(ds_abs_int[[j]])) < nb_scan_check) { |
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307 nbxmz <- nbxmz + 1 |
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308 xmz[nbxmz] <- j |
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309 } |
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310 } |
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311 |
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312 xmz <- xmz[-which(is.na(xmz))] |
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313 if (length(xmz) > 0) { |
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314 ds_abs_int <- ds_abs_int[, -c(xmz)] |
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315 sum_int <- sum_int[-c(xmz)] |
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316 ## liste des mz keeped decale de 1 avec ds_abs_int |
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317 vmz <- as.numeric(vmz[-c(xmz - 1)]) |
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318 } |
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319 |
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320 ## reference ion for correlation computing = precursor OR maximum |
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321 ## intensity ion in precursor is not present |
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322 refcol <- which(colnames(ds_abs_int) == mz_prec) |
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323 if (length(refcol) == 0) { |
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324 refcol <- which(sum_int == max(sum_int, na.rm = TRUE)) |
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325 } |
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326 pdf( |
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327 file = sprintf("%s_processing_file%s.pdf", c_name, mf[f]), |
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328 width = 8, |
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329 height = 11 |
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330 ) |
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331 par(mfrow = c(3, 2)) |
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332 |
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333 ## Pearson correlations between absolute intensities computing |
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334 cor_abs_int <- rep(NA, length(vmz)) |
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335 |
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336 if (length(refcol) > 0) { |
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337 for (i in 2:length(ds_abs_int)) { |
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338 cor_abs_int[i - 1] <- cor( |
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339 x = ds_abs_int[[refcol]], |
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340 y = ds_abs_int[[i]], |
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341 use = "pairwise.complete.obs", |
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342 method = "pearson" |
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343 ) |
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344 plot( |
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345 ds_abs_int[[refcol]], |
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346 ds_abs_int[[i]], |
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347 xlab = colnames(ds_abs_int)[refcol], |
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348 ylab = colnames(ds_abs_int)[i], |
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349 main = sprintf( |
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350 "%s corr coeff r=%s", c_name, round(cor_abs_int[i - 1], 2) |
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351 ) |
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352 ) |
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353 } |
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354 ## plot pseudo spectra |
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355 res_comp_by_file <- plot_pseudo_spectra( |
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356 x = ds_abs_int, |
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357 r_threshold = r_threshold, |
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358 fid = mf[f], |
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359 sum_int = sum_int, |
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360 vmz = vmz, |
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361 cor_abs_int = cor_abs_int, |
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362 refcol = refcol, |
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363 c_name = c_name |
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364 ) |
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365 if (f == 1) { |
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366 res_comp <- res_comp_by_file |
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367 } |
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368 } else { |
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369 res_comp_by_file <- NULL |
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370 cat(" non detected in fragments file \n") |
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371 } |
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372 if (!is.null(res_comp_by_file)) { |
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373 res_comp <- rbind(res_comp, res_comp_by_file) |
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374 } |
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375 if (global_verbose) { |
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376 cat("\n") |
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377 } |
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378 dev.off() |
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379 } |
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380 } else { |
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381 res_comp <- NULL |
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382 cat(" non detected in precursor file \n") |
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383 } |
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384 return(res_comp) |
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385 } |
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386 |
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387 set_global <- function(var, value) { |
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388 assign(var, value, envir = globalenv()) |
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389 } |
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390 |
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391 set_debug <- function() { |
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392 set_global("global_debug", TRUE) |
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393 } |
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394 |
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395 unset_debug <- function() { |
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396 set_global("global_debug", FALSE) |
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397 } |
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398 |
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399 set_verbose <- function() { |
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400 set_global("global_verbose", TRUE) |
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401 } |
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402 |
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403 unset_verbose <- function() { |
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404 set_global("global_verbose", FALSE) |
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405 } |
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406 |
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407 create_parser <- function() { |
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408 parser <- optparse::OptionParser() |
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409 parser <- optparse::add_option( |
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410 parser, |
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411 c("-v", "--verbose"), |
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412 action = "store_true", |
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413 default = FALSE, |
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414 help = paste( |
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415 "[default %default]", |
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416 "Print extra output" |
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417 ) |
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418 ) |
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419 parser <- optparse::add_option( |
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420 parser, |
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421 c("-V", "--version"), |
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422 action = "store_true", |
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423 default = FALSE, |
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424 help = "Prints version and exits" |
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425 ) |
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426 parser <- optparse::add_option( |
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427 parser, |
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428 c("-d", "--debug"), |
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429 action = "store_true", |
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430 default = FALSE, |
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431 help = paste( |
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432 "[default %default]", |
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433 "Print debug outputs" |
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434 ) |
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435 ) |
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436 parser <- optparse::add_option( |
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437 parser, |
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438 c("-o", "--output"), |
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439 type = "character", |
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440 default = DEFAULT_OUTPUT_PATH, |
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441 action = "store", |
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442 help = "Path to the output file [default %default]" |
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443 ) |
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444 parser <- optparse::add_option( |
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445 parser, |
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446 c("-p", "--precursors"), |
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447 type = "character", |
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448 default = DEFAULT_PRECURSOR_PATH, |
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449 action = "store", |
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450 help = "Path to the precursors file [default %default]" |
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451 ) |
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452 parser <- optparse::add_option( |
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453 parser, |
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454 c("-f", "--fragments"), |
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455 type = "character", |
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456 default = DEFAULT_FRAGMENTS_PATH, |
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457 action = "store", |
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458 help = "Path to the fragments file [default %default]" |
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459 ) |
91a3242fd67f
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460 parser <- optparse::add_option( |
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461 parser, |
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462 c("-c", "--compounds"), |
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463 type = "character", |
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464 default = DEFAULT_COMPOUNDS_PATH, |
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465 action = "store", |
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466 help = "Path to the compounds file [default %default]" |
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467 ) |
91a3242fd67f
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468 parser <- optparse::add_option( |
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469 parser, |
91a3242fd67f
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470 c("--tolmz"), |
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471 type = "numeric", |
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472 action = "store", |
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473 default = DEFAULT_TOLMZ, |
1
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474 metavar = "number", |
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475 help = paste( |
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476 "[default %default]", |
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477 "Tolerance for MZ (in Dalton) to match the standard in the compounds" |
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478 ) |
0
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|
479 ) |
91a3242fd67f
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480 parser <- optparse::add_option( |
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481 parser, |
91a3242fd67f
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482 c("--tolrt"), |
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483 type = "integer", |
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484 action = "store", |
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485 default = DEFAULT_TOLRT, |
1
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486 metavar = "number", |
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487 help = paste( |
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488 "[default %default]", |
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489 "RT (in seconds) to match the standard in the compounds" |
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490 ) |
0
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491 ) |
91a3242fd67f
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492 parser <- optparse::add_option( |
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493 parser, |
91a3242fd67f
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|
494 c("--seuil_ra"), |
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495 type = "numeric", |
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496 action = "store", |
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497 default = DEFAULT_SEUIL_RA, |
1
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498 metavar = "number", |
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499 help = paste( |
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500 "[default %default]", |
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501 "relative intensity threshold" |
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502 ), |
0
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503 ) |
91a3242fd67f
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504 parser <- optparse::add_option( |
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505 parser, |
91a3242fd67f
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506 c("--mzdecimal"), |
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507 type = "integer", |
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508 default = DEFAULT_MZDECIMAL, |
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509 action = "store", |
1
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510 help = paste( |
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511 "[default %default]", |
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512 "Number of decimal to write for MZ" |
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513 ), |
0
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514 metavar = "number" |
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515 ) |
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516 parser <- optparse::add_option( |
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517 parser, |
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|
518 c("--r_threshold"), |
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519 type = "integer", |
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520 default = DEFAULT_R_THRESHOLD, |
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521 action = "store", |
1
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522 help = paste( |
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523 "[default %default]", |
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524 "R-Pearson correlation threshold between precursor and fragment", |
0
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525 "absolute intensity" |
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526 ), |
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527 metavar = "number" |
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528 ) |
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529 parser <- optparse::add_option( |
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530 parser, |
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531 c("--min_number_scan"), |
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532 type = "numeric", |
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533 action = "store", |
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534 default = DEFAULT_MINNUMBERSCAN, |
1
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535 help = paste( |
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536 "[default %default]", |
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537 "Fragments are kept if there are found in a minimum number", |
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538 "of min_number_scan scans" |
0
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539 ), |
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540 metavar = "number" |
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541 ) |
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542 return(parser) |
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543 } |
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544 |
1
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545 stop_with_status <- function(msg, status) { |
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546 message(sprintf("Error: %s", msg)) |
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547 message(sprintf("Error code: %s", status)) |
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548 base::quit(status = status) |
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549 } |
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550 |
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551 check_args_validity <- function(args) { ## nolint cyclocomp_linter |
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552 sysvars <- Sys.getenv() |
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553 sysvarnames <- names(sysvars) |
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554 if (length(args$output) == 0 || nchar(args$output[1]) == 0) { |
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555 stop_with_status( |
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556 "Missing output parameters. Please set it with --output.", |
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557 MISSING_PARAMETER_ERROR |
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558 ) |
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559 } |
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560 if (length(args$precursors) == 0 || nchar(args$precursors[1]) == 0) { |
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561 stop_with_status( |
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562 "Missing precursors parameters. Please set it with --precursors.", |
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563 MISSING_PARAMETER_ERROR |
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564 ) |
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565 } |
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566 if (length(args$fragments) == 0 || nchar(args$fragments[1]) == 0) { |
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567 stop_with_status( |
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568 "Missing fragments parameters. Please set it with --fragments.", |
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569 MISSING_PARAMETER_ERROR |
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570 ) |
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571 } |
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572 if (length(args$compounds) == 0 || nchar(args$compounds[1]) == 0) { |
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573 stop_with_status( |
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574 "Missing compounds parameters. Please set it with --compounds.", |
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575 MISSING_PARAMETER_ERROR |
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576 ) |
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577 } |
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578 if (!file.exists(args$precursors)) { |
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579 stop_with_status( |
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580 sprintf( |
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581 "Precursors file %s does not exist or cannot be accessed.", |
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582 args$precursors |
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583 ), |
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584 MISSING_INPUT_FILE_ERROR |
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585 ) |
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586 } |
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587 if (!file.exists(args$fragments)) { |
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588 stop_with_status( |
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589 sprintf( |
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590 "Fragments file %s does not exist or cannot be accessed.", |
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591 args$fragments |
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592 ), |
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593 MISSING_INPUT_FILE_ERROR |
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594 ) |
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595 } |
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596 if (!file.exists(args$compounds)) { |
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597 stop_with_status( |
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598 sprintf( |
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599 "Compounds file %s does not exist or cannot be accessed.", |
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600 args$compounds |
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601 ), |
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602 MISSING_INPUT_FILE_ERROR |
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603 ) |
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604 } |
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605 if ( |
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606 "_GALAXY_JOB_HOME_DIR" %in% sysvarnames |
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607 || "_GALAXY_JOB_TMP_DIR" %in% sysvarnames |
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608 || "GALAXY_MEMORY_MB" %in% sysvarnames |
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609 || "GALAXY_MEMORY_MB_PER_SLOT" %in% sysvarnames |
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610 || "GALAXY_SLOTS" %in% sysvarnames |
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611 ) { |
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612 check_galaxy_args_validity(args) |
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613 } |
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614 } |
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615 |
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616 check_galaxy_args_validity <- function(args) { |
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617 if (!file.exists(args$output)) { |
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618 stop_with_status( |
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619 sprintf( |
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620 "Output file %s does not exist or cannot be accessed.", |
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621 args$output |
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622 ), |
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623 MISSING_INPUT_FILE_ERROR |
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624 ) |
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625 } |
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626 } |
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627 |
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628 main <- function(args) { |
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629 if (args$version) { |
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630 cat(sprintf("%s\n", MS2SNOOP_VERSION)) |
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631 base::quit(status = 0) |
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632 } |
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633 sessionInfo() |
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634 check_args_validity(args) |
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635 if (args$debug) { |
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636 set_debug() |
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637 } |
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638 if (args$verbose) { |
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639 set_verbose() |
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640 } |
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641 ## MSpurity precursors file |
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642 precursors <- read.table( |
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643 file = args$precursors, |
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644 header = TRUE, |
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645 sep = "\t", |
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646 quote = "\"" |
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647 ) |
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648 ## MSpurity fragments file |
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649 fragments <- read.table( |
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650 file = args$fragments, |
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651 header = TRUE, |
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652 sep = "\t", |
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653 quote = "\"" |
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654 ) |
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655 ## list of compounds : col1=Name of molecule, col2=m/z, col3=retention time |
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656 compounds <- read.table( |
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657 file = args$compounds, |
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658 sep = "\t", |
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659 quote = "\"", |
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660 header = TRUE |
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661 ) |
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662 |
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663 res_all <- NULL |
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664 for (i in seq_len(nrow(compounds))) { |
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665 ## loop execution for all compounds in the compounds file |
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666 res_cor <- NULL |
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667 res_cor <- extract_fragments( |
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668 precursors = precursors, |
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669 fragments = fragments, |
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670 mzref = compounds[[2]][i], |
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671 rtref = compounds[[3]][i], |
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672 c_name = compounds[[1]][i], |
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673 min_number_scan = args$min_number_scan, |
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674 mzdecimal = args$mzdecimal, |
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675 r_threshold = args$r_threshold, |
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676 seuil_ra = args$seuil_ra, |
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677 tolmz = args$tolmz, |
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678 tolrt = args$tolrt |
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679 ) |
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680 if (!is.null(res_cor)) { |
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681 if (is.null(res_all)) { |
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682 res_all <- res_cor |
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683 } else { |
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684 res_all <- rbind(res_all, res_cor) |
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685 } |
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686 } |
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687 } |
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688 |
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689 if (is.null(res_all)) { |
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690 stop_with_status("No result at all!", NO_ANY_RESULT_ERROR) |
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691 } |
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692 write.table( |
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693 x = res_all, |
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694 file = args$output, |
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695 sep = "\t", |
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696 row.names = FALSE |
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697 ) |
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698 } |
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699 |
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700 unset_debug() |
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701 unset_verbose() |
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702 args <- optparse::parse_args(create_parser()) |
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703 main(args) |
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704 |
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705 warnings() |