Mercurial > repos > marie-tremblay-metatoul > nmr_preprocessing
annotate NmrPreprocessing_script.R @ 2:5e64657b4fe5 draft
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
author | lecorguille |
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date | Wed, 28 Mar 2018 08:05:12 -0400 |
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rev | line source |
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2
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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1 ## ========================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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2 # Internal functions |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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3 ## ========================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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4 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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5 # beginTreatment |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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6 beginTreatment <- function(name, Signal_data = NULL, Signal_info = NULL, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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7 force.real = FALSE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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8 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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9 cat("Begin", name, "\n") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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10 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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11 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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12 # Formatting the Signal_data and Signal_info ----------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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13 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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14 vec <- is.vector(Signal_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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15 if (vec) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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16 Signal_data <- vec2mat(Signal_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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17 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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18 if (is.vector(Signal_info)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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19 Signal_info <- vec2mat(Signal_info) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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20 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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21 if (!is.null(Signal_data)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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22 if (!is.matrix(Signal_data)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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23 stop("Signal_data is not a matrix.") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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24 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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25 if (!is.complex(Signal_data) && !is.numeric(Signal_data)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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26 stop("Signal_data contains non-numerical values.") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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27 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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28 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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29 if (!is.null(Signal_info) && !is.matrix(Signal_info)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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30 stop("Signal_info is not a matrix.") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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31 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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32 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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33 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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34 Original_data <- Signal_data |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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35 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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36 # Extract the real part of the spectrum --------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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37 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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38 if (force.real) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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39 if (is.complex(Signal_data)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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40 Signal_data <- Re(Signal_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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41 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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42 # The signal is numeric Im(Signal_data) is zero anyway so let's avoid |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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43 # using complex(real=...,imaginary=0) which would give a complex signal |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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44 # in endTreatment() |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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45 force.real <- FALSE |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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46 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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47 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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48 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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49 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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50 # Return the formatted data and metadata entries -------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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51 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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52 return(list(start = proc.time(), vec = vec, force.real = force.real, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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53 Original_data = Original_data, Signal_data = Signal_data, Signal_info = Signal_info)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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54 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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55 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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56 # endTreatment |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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57 endTreatment <- function(name, begin_info, Signal_data) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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58 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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59 # begin_info: object outputted from beginTreatment |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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60 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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61 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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62 # Formatting the entries and printing process time ----------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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63 end_time <- proc.time() # record it as soon as possible |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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64 start_time <- begin_info[["start"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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65 delta_time <- end_time - start_time |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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66 delta <- delta_time[] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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67 cat("End", name, "\n") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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68 cat("It lasted", round(delta["user.self"], 3), "s user time,", round(delta["sys.self"],3), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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69 "s system time and", round(delta["elapsed"], 3), "s elapsed time.\n") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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70 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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71 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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72 if (begin_info[["force.real"]]) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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73 # The imaginary part is left untouched |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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74 i <- complex(real = 0, imaginary = 1) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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75 Signal_data <- Signal_data + i * Im(begin_info[["Original_data"]]) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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76 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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77 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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78 if (begin_info[["vec"]]) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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79 Signal_data <- Signal_data[1, ] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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80 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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81 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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82 # Return the formatted data and metadata entries -------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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83 return(Signal_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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84 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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85 |
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86 # checkArg |
5e64657b4fe5
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87 checkArg <- function(arg, checks, can.be.null=FALSE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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88 check.list <- list(bool=c(is.logical, "a boolean"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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89 int =c(function(x){x%%1==0}, "an integer"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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90 num =c(is.numeric, "a numeric"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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91 str =c(is.character, "a string"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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92 pos =c(function(x){x>0}, "positive"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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93 pos0=c(function(x){x>=0}, "positive or zero"), |
5e64657b4fe5
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94 l1 =c(function(x){length(x)==1}, "of length 1") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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95 ) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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96 if (is.null(arg)) { |
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97 if (!can.be.null) { |
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98 stop(deparse(substitute(arg)), " is null.") |
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99 } |
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100 } else { |
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101 if (is.matrix(arg)) { |
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102 stop(deparse(substitute(arg)), " is not scalar.") |
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103 } |
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104 for (c in checks) { |
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105 if (!check.list[[c]][[1]](arg)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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106 stop(deparse(substitute(arg)), " is not ", check.list[[c]][[2]], ".") |
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107 } |
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108 } |
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109 } |
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110 } |
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111 |
5e64657b4fe5
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112 # getArg |
5e64657b4fe5
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113 getArg <- function(arg, info, argname, can.be.absent=FALSE) { |
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114 if (is.null(arg)) { |
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115 start <- paste("impossible to get argument", argname, "it was not given directly and"); |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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116 if (!is.matrix(info)) { |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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117 stop(paste(start, "the info matrix was not given")) |
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118 } |
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119 if (!(argname %in% colnames(info))) { |
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120 if (can.be.absent) { |
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121 return(NULL) |
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122 } else { |
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123 stop(paste(start, "is not in the info matrix")) |
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124 } |
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125 } |
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126 if (nrow(info) < 1) { |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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127 stop(paste(start, "the info matrix has no row")) |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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128 } |
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129 arg <- info[1,argname] |
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130 if (is.na(arg)) { |
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131 stop(paste(start, "it is NA in the info matrix")) |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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132 } |
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133 } |
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134 return(arg) |
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135 } |
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136 |
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137 # binarySearch |
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138 binarySearch <- function(a, target, lower = TRUE) { |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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139 # search the index i in a such that a[i] == target |
5e64657b4fe5
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140 # if it doesn't exists and lower, it searches the closer a[i] such that a[i] < target |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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141 # if !lower, it seraches the closer a[i] such that a[i] > target |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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142 # a should be monotone but can be increasing or decreasing |
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143 |
5e64657b4fe5
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144 # if a is increasing INVARIANT: a[amin] < target < a[amax] |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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145 N <- length(a) |
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146 if ((a[N] - target) * (a[N] - a[1]) <= 0) { |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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147 return(N) |
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148 } |
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149 if ((a[1] - target) * (a[N] - a[1]) >= 0) { |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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150 return(1) |
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151 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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152 amin <- 1 |
5e64657b4fe5
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153 amax <- N |
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154 while (amin + 1 < amax) { |
5e64657b4fe5
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155 amid <- floor((amin + amax)/2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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156 if ((a[amid] - target) * (a[amax] - a[amid]) < 0) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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157 amin <- amid |
5e64657b4fe5
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158 } else if ((a[amid] - target) * (a[amax] - a[amid]) > 0) { |
5e64657b4fe5
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159 amax <- amid |
5e64657b4fe5
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160 } else { |
5e64657b4fe5
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161 # a[amid] == a[amax] or a[amid] == target In both cases, a[amid] == |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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162 # target |
5e64657b4fe5
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163 return(amid) |
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164 } |
5e64657b4fe5
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165 } |
5e64657b4fe5
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166 if (xor(lower, a[amin] > a[amax])) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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167 # (lower && a[amin] < a[amax]) || (!lower && a[min] > a[max]) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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168 # If increasing and we want the lower, we take amin |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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169 # If decreasing and we want the bigger, we take amin too |
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170 return(amin) |
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171 } else { |
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172 return(amax) |
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173 } |
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174 } |
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175 |
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176 # Interpol |
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177 Interpol <- function(t, y) { |
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178 # y: sample |
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179 # t : warping function |
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180 |
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181 m <- length(y) |
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182 # t <= m-1 |
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183 # because if t > m-1, y[ti+1] will be NA when we compute g |
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184 valid <- 1 <= t & t <= m-1 # FIXME it was '<' in Bubble v2 |
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185 s <- (1:m)[valid] |
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186 ti <- floor(t[s]) |
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187 tr <- t[s] - ti |
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188 g <- y[ti + 1] - y[ti] |
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189 f <- y[ti] + tr * g |
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190 list(f=f, s=s, g=g) |
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191 } |
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192 |
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193 # vec2mat |
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194 vec2mat <- function(vec) { |
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195 return(matrix(vec, nrow = 1, dimnames = list(c(1), names(vec)))) |
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196 |
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197 } |
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198 |
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199 # binarySearch |
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200 binarySearch <- function(a, target, lower = TRUE) { |
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201 # search the index i in a such that a[i] == target |
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202 # if it doesn't exists and lower, it searches the closer a[i] such that a[i] < target |
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203 # if !lower, it seraches the closer a[i] such that a[i] > target |
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204 # a should be monotone but can be increasing or decreasing |
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205 |
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206 # if a is increasing INVARIANT: a[amin] < target < a[amax] |
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207 N <- length(a) |
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208 if ((a[N] - target) * (a[N] - a[1]) <= 0) { |
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209 return(N) |
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210 } |
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211 if ((a[1] - target) * (a[N] - a[1]) >= 0) { |
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212 return(1) |
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213 } |
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214 amin <- 1 |
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215 amax <- N |
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216 while (amin + 1 < amax) { |
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217 amid <- floor((amin + amax)/2) |
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218 if ((a[amid] - target) * (a[amax] - a[amid]) < 0) { |
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219 amin <- amid |
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220 } else if ((a[amid] - target) * (a[amax] - a[amid]) > 0) { |
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221 amax <- amid |
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222 } else { |
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223 # a[amid] == a[amax] or a[amid] == target In both cases, a[amid] == |
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224 # target |
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225 return(amid) |
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226 } |
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227 } |
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228 if (xor(lower, a[amin] > a[amax])) { |
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229 # (lower && a[amin] < a[amax]) || (!lower && a[min] > a[max]) |
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230 # If increasing and we want the lower, we take amin |
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231 # If decreasing and we want the bigger, we take amin too |
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232 return(amin) |
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233 } else { |
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234 return(amax) |
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235 } |
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236 } |
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237 |
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238 |
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239 # indexInterval |
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240 indexInterval <- function (a, from, to, inclusive=TRUE) { |
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241 # If inclusive and from <= to, we need to take the lower |
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242 # If not inclusive and from > to, we need to take the lower too |
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243 lowerFrom <- xor(inclusive, from > to) |
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244 fromIndex <- binarySearch(a, from, lowerFrom) |
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245 toIndex <- binarySearch(a, to, !lowerFrom) |
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246 return(fromIndex:toIndex) |
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247 } |
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248 |
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249 |
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250 |
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251 ## ========================== |
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252 # GroupDelayCorrection |
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253 ## ========================== |
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254 GroupDelayCorrection <- function(Fid_data, Fid_info = NULL, group_delay = NULL) { |
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255 |
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256 |
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257 # Data initialisation and checks ---------------------------------------------- |
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258 |
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259 begin_info <- beginTreatment("GroupDelayCorrection", Fid_data, Fid_info) |
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260 Fid_data <- begin_info[["Signal_data"]] |
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261 dimension_names <- dimnames(Fid_data) |
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262 Fid_info <- begin_info[["Signal_info"]] |
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263 checkArg(group_delay, c("num", "pos0"), can.be.null = TRUE) |
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264 # if Fid_info and group_delay are NULL, getArg will generate an error |
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265 |
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266 group_delay <- getArg(group_delay, Fid_info, "GRPDLY", can.be.absent = TRUE) |
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267 |
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268 if (is.null(group_delay)) { |
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269 |
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270 # See DetermineBrukerDigitalFilter.m in matNMR MATLAB library |
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271 group_delay_matrix <- matrix(c(44.75, 46, 46.311, 33.5, 36.5, 36.53, 66.625, |
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272 48, 47.87, 59.0833, 50.1667, 50.229, 68.5625, 53.25, 53.289, 60.375, |
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273 69.5, 69.551, 69.5313, 72.25, 71.6, 61.0208, 70.1667, 70.184, 70.0156, |
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274 72.75, 72.138, 61.3438, 70.5, 70.528, 70.2578, 73, 72.348, 61.5052, 70.6667, |
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275 70.7, 70.3789, 72.5, 72.524, 61.5859, 71.3333, NA, 70.4395, 72.25, NA, |
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276 61.6263, 71.6667, NA, 70.4697, 72.125, NA, 61.6465, 71.8333, NA, 70.4849, |
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277 72.0625, NA, 61.6566, 71.9167, NA, 70.4924, 72.0313, NA), nrow = 21, |
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278 ncol = 3, byrow = TRUE, dimnames = list(c(2, 3, 4, 6, 8, 12, 16, 24, |
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279 32, 48, 64, 96, 128, 192, 256, 384, 512, 768, 1024, 1536, 2048), |
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280 c(10, 11, 12))) |
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281 decim <- Fid_info[1, "DECIM"] |
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282 dspfvs <- Fid_info[1, "DSPFVS"] |
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283 if (!(toString(decim) %in% rownames(group_delay_matrix))) { |
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284 stop(paste("Invalid DECIM", decim, "it should be one of", rownames(group_delay_matrix))) |
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285 } |
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286 if (!(toString(dspfvs) %in% colnames(group_delay_matrix))) { |
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287 stop(paste("Invalid DSPFVS", dspfvs, "it should be one of", colnames(group_delay_matrix))) |
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288 } |
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289 group_delay <- group_delay_matrix[toString(decim), toString(dspfvs)] |
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290 if (is.na(group_delay)) { |
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291 stop(paste("Invalid DECIM", decim, "for DSPFVS", dspfvs)) |
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292 } |
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293 } |
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294 m <- ncol(Fid_data) |
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295 n <- nrow(Fid_data) |
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296 |
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297 # GroupDelayCorrection ---------------------------------------------- |
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298 |
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299 # We do the shifting in the Fourier domain because the shift can be non-integer. |
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300 # That way we automatically have the circular behaviour of the shift and the |
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301 # interpolation if it is non-integer. |
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302 |
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303 Spectrum <- t(stats::mvfft(t(Fid_data))) |
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304 |
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305 # Spectrum <- FourierTransform(Fid_data, Fid_info) |
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306 p <- ceiling(m/2) |
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307 new_index <- c((p + 1):m, 1:p) |
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308 Spectrum <- Spectrum[,new_index] |
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309 Spectrum <- matrix(data = Spectrum, ncol = m, nrow = n) |
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310 |
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311 Omega <- (0:(m - 1))/m |
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312 i <- complex(real = 0, imaginary = 1) |
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313 |
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314 if (n>1) { |
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315 Spectrum <- sweep(Spectrum, MARGIN = 2, exp(i * group_delay * 2 * pi * Omega), `*`) |
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316 Spectrum <- Spectrum[,new_index] |
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317 }else { |
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318 Spectrum <- Spectrum* exp(i * group_delay * 2 * pi * Omega) |
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319 Spectrum <- Spectrum[new_index] |
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320 Spectrum <- matrix(data = Spectrum, ncol = m, nrow = n) |
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321 } |
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322 |
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323 |
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324 Fid_data <- t(stats::mvfft(t(Spectrum), inverse = TRUE))/m |
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325 colnames(Fid_data) <- dimension_names[[2]] |
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326 rownames(Fid_data) <- dimension_names[[1]] |
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327 |
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328 # Data finalisation ---------------------------------------------- |
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329 |
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330 return(endTreatment("GroupDelayCorrection", begin_info, Fid_data)) |
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331 } |
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332 |
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333 ## ========================== |
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334 # SolventSuppression |
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335 ## ========================== |
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336 SolventSuppression <- function(Fid_data, lambda.ss = 1e+06, ptw.ss = TRUE, |
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337 plotSolvent = F, returnSolvent = F) { |
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338 |
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339 # Data initialisation and checks ---------------------------------------------- |
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340 |
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341 begin_info <- beginTreatment("SolventSuppression", Fid_data) |
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342 Fid_data <- begin_info[["Signal_data"]] |
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343 checkArg(ptw.ss, c("bool")) |
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344 checkArg(lambda.ss, c("num", "pos0")) |
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345 |
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346 |
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347 # difsm function definition for the smoother ----------------------------------- |
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348 |
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349 if (ptw.ss) { |
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350 # Use of the function in ptw that smoothes signals with a finite difference |
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351 # penalty of order 2 |
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352 difsm <- ptw::difsm |
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353 } else { |
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354 # Or manual implementation based on sparse matrices for large data series (cf. |
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355 # Eilers, 2003. 'A perfect smoother') |
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356 difsm <- function(y, d = 2, lambda) { |
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357 |
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358 m <- length(y) |
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359 # Sparse identity matrix m x m |
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360 E <- Matrix::Diagonal(m) |
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361 D <- Matrix::diff(E, differences = d) |
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362 A <- E + lambda.ss * Matrix::t(D) %*% D |
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363 # base::chol does not take into account that A is sparse and is extremely slow |
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364 C <- Matrix::chol(A) |
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365 x <- Matrix::solve(C, Matrix::solve(Matrix::t(C), y)) |
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366 return(as.numeric(x)) |
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367 } |
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368 } |
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369 |
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370 # Solvent Suppression ---------------------------------------------- |
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371 |
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372 n <- dim(Fid_data)[1] |
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373 if (returnSolvent) { |
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374 SolventRe <- Fid_data |
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375 SolventIm <- Fid_data |
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376 } |
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377 for (i in 1:n) { |
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378 FidRe <- Re(Fid_data[i, ]) |
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379 FidIm <- Im(Fid_data[i, ]) |
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380 solventRe <- difsm(y = FidRe, lambda = lambda.ss) |
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381 solventIm <- difsm(y = FidIm, lambda = lambda.ss) |
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382 |
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383 if (plotSolvent) { |
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384 m <- length(FidRe) |
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385 graphics::plot(1:m, FidRe, type = "l", col = "red") |
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386 graphics::lines(1:m, solventRe, type = "l", col = "blue") |
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387 graphics::plot(1:m, FidIm, type = "l", col = "red") |
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388 graphics::lines(1:m, solventIm, type = "l", col = "blue") |
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389 } |
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390 FidRe <- FidRe - solventRe |
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391 FidIm <- FidIm - solventIm |
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392 Fid_data[i, ] <- complex(real = FidRe, imaginary = FidIm) |
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393 if (returnSolvent) { |
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394 SolventRe[i, ] <- solventRe |
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395 SolventIm[i, ] <- solventIm |
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396 } |
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397 } |
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398 |
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399 |
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400 # Data finalisation ---------------------------------------------- |
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401 |
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402 Fid_data <- endTreatment("SolventSuppression", begin_info, Fid_data) |
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403 if (returnSolvent) { |
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404 return(list(Fid_data = Fid_data, SolventRe = SolventRe, SolventIm = SolventIm)) |
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405 } else { |
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406 return(Fid_data) |
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407 } |
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408 } |
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409 |
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410 |
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411 ## ========================== |
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412 # Apodization |
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413 # ============================= |
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414 Apodization <- function(Fid_data, Fid_info = NULL, DT = NULL, |
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415 type.apod = c("exp","cos2", "blockexp", "blockcos2", |
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416 "gauss", "hanning", "hamming"), phase = 0, rectRatio = 1/2, |
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417 gaussLB = 1, expLB = 1, plotWindow = F, returnFactor = F) { |
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418 |
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419 # Data initialisation and checks ---------------------------------------------- |
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420 begin_info <- beginTreatment("Apodization", Fid_data, Fid_info) |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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421 Fid_data <- begin_info[["Signal_data"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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422 Fid_info <- begin_info[["Signal_info"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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423 # Data check |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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424 type.apod <- match.arg(type.apod) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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425 checkArg(DT, c("num", "pos"), can.be.null = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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426 checkArg(phase, c("num")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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427 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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428 # Apodization ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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429 DT <- getArg(DT, Fid_info, "DT") # Dwell Time |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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430 m <- ncol(Fid_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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431 t <- (1:m) * DT # Time |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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432 rectSize <- ceiling(rectRatio * m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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433 gaussLB <- (gaussLB/(sqrt(8 * log(2)))) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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434 # Define the types of apodization: |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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435 switch(type.apod, exp = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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436 # exponential |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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437 Factor <- exp(-expLB * t) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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438 }, cos2 = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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439 # cos^2 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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440 c <- cos((1:m) * pi/(2 * m) - phase * pi/2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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441 Factor <- c * c |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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442 }, blockexp = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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443 # block and exponential |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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444 Factor <- c(rep.int(1, rectSize), rep.int(0, m - rectSize)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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445 # | rectSize | 1 ___________ | \ 0 \____ |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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446 Factor[(rectSize + 1):m] <- exp(-expLB * t[1:(m - rectSize)]) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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447 }, blockcos2 = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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448 # block and cos^2 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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449 Factor <- c(rep.int(1, rectSize), rep.int(0, m - rectSize)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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450 c <- cos((1:(m - rectSize)) * pi/(2 * (m - rectSize))) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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451 Factor[(rectSize + 1):m] <- c * c |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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452 }, gauss = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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453 # gaussian |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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454 Factor <- exp(-(gaussLB * t)^2/2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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455 Factor <- Factor/max(Factor) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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456 }, hanning = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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457 # Hanning |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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458 Factor <- 0.5 + 0.5 * cos((1:m) * pi/m - phase * pi) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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459 }, hamming = { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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460 # Hamming |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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461 Factor <- 0.54 + 0.46 * cos((1:m) * pi/m - phase * pi) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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462 }) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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463 if (plotWindow) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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464 graphics::plot(1:m, Factor, "l") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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465 # dev.off() # device independent, it is the responsability of the |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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466 # caller to do it |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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467 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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468 # Apply the apodization factor on the spectra |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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469 Fid_data <- sweep(Fid_data, MARGIN = 2, Factor, `*`) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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470 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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471 # Data finalisation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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472 Fid_data <- endTreatment("Apodization", begin_info, Fid_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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473 if (returnFactor) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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474 return(list(Fid_data = Fid_data, Factor = Factor)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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475 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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476 return(Fid_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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477 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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478 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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479 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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480 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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481 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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482 # FourierTransform |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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483 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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484 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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485 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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486 # fftshift1D2D |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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487 fftshift1D2D <- function(x) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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488 vec <- F |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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parents:
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changeset
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489 if (is.vector(x)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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490 x <- vec2mat(x) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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parents:
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491 vec <- T |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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492 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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493 m <- dim(x)[2] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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494 p <- ceiling(m/2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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495 new_index <- c((p + 1):m, 1:p) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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496 y <- x[, new_index, drop = vec] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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497 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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498 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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499 # FourierTransform |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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500 FourierTransform <- function(Fid_data, Fid_info = NULL, SW_h = NULL, SW = NULL, O1 = NULL, reverse.axis = TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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501 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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502 # Data initialisation and checks ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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503 begin_info <- beginTreatment("FourierTransform", Fid_data, Fid_info) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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504 Fid_data <- begin_info[["Signal_data"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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505 Fid_info <- begin_info[["Signal_info"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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506 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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507 m <- ncol(Fid_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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508 n <- nrow(Fid_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
509 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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510 if (is.null(SW_h)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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511 SW_h <- getArg(SW_h, Fid_info, "SW_h") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
512 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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513 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
514 if (is.null(SW)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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515 SW <- getArg(SW, Fid_info, "SW") # Sweep Width in ppm (semi frequency scale in ppm) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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516 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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517 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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518 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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519 if (is.null(O1)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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520 O1 <- getArg(O1, Fid_info, "O1") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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521 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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522 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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523 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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diff
changeset
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524 checkArg(reverse.axis, c("bool")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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525 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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526 # Fourier Transformation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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527 # mvfft does the unnormalized fourier transform (see ?mvfft), so we need divide |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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528 # by m. It does not matter a lot in our case since the spectrum will be |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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529 # normalized. |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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530 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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531 # FT |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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532 RawSpect_data <- fftshift1D2D(t(stats::mvfft(t(Fid_data)))) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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533 # recover the frequencies values |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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534 f <- ((0:(m - 1)) - floor(m/2)) * Fid_info[1, "SW_h"]/(m-1) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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535 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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536 if(reverse.axis == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
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537 revind <- rev(1:m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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538 RawSpect_data <- RawSpect_data[,revind] # reverse the spectrum |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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539 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
540 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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541 RawSpect_data <- matrix(RawSpect_data, nrow = n, ncol = m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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542 colnames(RawSpect_data) <- f |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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543 rownames(RawSpect_data) <- rownames(Fid_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
544 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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545 # PPM conversion ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
546 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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547 # The Sweep Width has to be the same since the column names are the same |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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548 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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549 ppmInterval <- SW/(m-1) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
550 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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551 O1index = round((m+1)/2+O1*(m - 1) / SW_h) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
552 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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553 end <- O1index - m |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
554 start <- O1index -1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
555 ppmScale <- (start:end) * ppmInterval |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
556 RawSpect_data <- matrix(RawSpect_data, nrow = n, ncol = -(end - start) + 1, dimnames = |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
557 list(rownames(RawSpect_data), ppmScale)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
558 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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559 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
560 # Data finalisation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
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561 return(endTreatment("FourierTransform", begin_info, RawSpect_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
562 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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563 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
|
564 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
565 # InternalReferencing |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
566 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
567 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
568 InternalReferencing <- function(Spectrum_data, Fid_info, method = c("max", "thres"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
569 range = c("nearvalue", "all", "window"), ppm.value = 0, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
570 direction = "left", shiftHandling = c("zerofilling", "cut", |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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571 "NAfilling", "circular"), c = 2, pc = 0.02, fromto.RC = NULL, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
572 ppm.ir = TRUE, rowindex_graph = NULL) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
573 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
574 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
575 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
576 # Data initialisation and checks ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
577 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
578 begin_info <- beginTreatment("InternalReferencing", Spectrum_data, Fid_info) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
579 Spectrum_data <- begin_info[["Signal_data"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
580 Fid_info <- begin_info[["Signal_info"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
581 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
582 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
583 # Check input arguments |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
584 range <- match.arg(range) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
585 shiftHandling <- match.arg(shiftHandling) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
586 method <- match.arg(method) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
587 plots <- NULL |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
588 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
589 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
590 checkArg(ppm.ir, c("bool")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
591 checkArg(unlist(fromto.RC), c("num"), can.be.null = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
592 checkArg(pc, c("num")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
593 checkArg(ppm.value, c("num")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
594 checkArg(rowindex_graph, "num", can.be.null = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
595 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
596 # fromto.RC |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
597 if (!is.null(fromto.RC)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
598 diff <- diff(unlist(fromto.RC))[1:length(diff(unlist(fromto.RC)))%%2 !=0] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
599 for (i in 1:length(diff)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
600 if (diff[i] >= 0) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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601 fromto <- c(fromto.RC[[i]][2], fromto.RC[[i]][1]) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
602 fromto.RC[[i]] <- fromto |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
603 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
604 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
605 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
606 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
607 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
608 # findTMSPpeak function ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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609 findTMSPpeak <- function(ft, c = 2, direction = "left") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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610 ft <- Re(ft) # extraction de la partie réelle |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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611 N <- length(ft) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
612 if (direction == "left") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
613 newindex <- rev(1:N) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
614 ft <- rev(ft) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
615 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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616 thres <- 99999 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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617 i <- 1000 # Start at point 1000 to find the peak |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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618 vect <- ft[1:i] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
619 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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620 while (vect[i] <= (c * thres)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
621 cumsd <- stats::sd(vect) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
622 cummean <- mean(vect) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
623 thres <- cummean + 3 * cumsd |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
624 i <- i + 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
625 vect <- ft[1:i] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
626 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
627 if (direction == "left") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
628 v <- newindex[i] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
629 } else {v <- i} |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
630 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
631 if (is.na(v)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
632 warning("No peak found, need to lower the threshold.") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
633 return(NA) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
634 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
635 # recherche dans les 1% de points suivants du max trouve pour etre au sommet du |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
636 # pic |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
637 d <- which.max(ft[v:(v + N * 0.01)]) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
638 new.peak <- v + d - 1 # nouveau pic du TMSP si d > 0 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
639 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
640 if (names(which.max(ft[v:(v + N * 0.01)])) != names(which.max(ft[v:(v + N * 0.03)]))) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
641 # recherche dans les 3% de points suivants du max trouve pour eviter un faux |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
642 # positif |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
643 warning("the TMSP peak might be located further away, increase the threshold to check.") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
644 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
645 return(new.peak) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
646 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
647 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
648 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
649 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
650 # Apply the method ('thres' or 'max') on spectra |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
651 # ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
652 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
653 n <- nrow(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
654 m <- ncol(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
655 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
656 # The Sweep Width has to be the same since the column names are the same |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
657 SW <- Fid_info[1, "SW"] # Sweep Width in ppm (semi frequency scale in ppm) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
658 ppmInterval <- SW/(m-1) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
659 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
660 if (range == "all") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
661 Data <- Spectrum_data |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
662 } else { # range = "nearvalue" or "window" |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
663 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
664 if (range == "nearvalue") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
665 fromto.RC <- list(c(-(SW * pc)/2 + ppm.value, (SW * pc)/2 + ppm.value)) # automatic fromto values in ppm |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
666 colindex <- as.numeric(colnames(Spectrum_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
667 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
668 if (ppm.ir == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
669 colindex <- as.numeric(colnames(Spectrum_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
670 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
671 colindex <- 1:m |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
672 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
673 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
674 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
675 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
676 Int <- vector("list", length(fromto.RC)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
677 for (i in 1:length(fromto.RC)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
678 Int[[i]] <- indexInterval(colindex, from = fromto.RC[[i]][1], |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
679 to = fromto.RC[[i]][2], inclusive = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
680 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
681 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
682 vector <- rep(0, m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
683 vector[unlist(Int)] <- 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
684 if (n > 1) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
685 Data <- sweep(Spectrum_data, MARGIN = 2, FUN = "*", vector) # Cropped_Spectrum |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
686 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
687 Data <- Spectrum_data * vector |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
688 } # Cropped_Spectrum |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
689 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
690 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
691 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
692 if (method == "thres") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
693 TMSPpeaks <- apply(Data, 1, findTMSPpeak, c = c, direction = direction) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
694 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
695 TMSPpeaks <- apply(abs(Re(Data)), 1, which.max) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
696 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
697 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
698 # TMSPpeaks is an column index |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
699 maxpeak <- max(TMSPpeaks) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
700 minpeak <- min(TMSPpeaks) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
701 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
702 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
703 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
704 # Shift spectra according to the TMSPpeaks found -------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
705 # Depends on the shiftHandling |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
706 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
707 if (shiftHandling %in% c("zerofilling", "NAfilling", "cut")) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
708 fill <- NA |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
709 if (shiftHandling == "zerofilling") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
710 fill <- 0 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
711 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
712 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
713 start <- maxpeak - 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
714 end <- minpeak - m |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
715 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
716 ppmScale <- (start:end) * ppmInterval |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
717 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
718 # check if ppm.value is in the ppmScale interval |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
719 if(ppm.value < min(ppmScale) | ppm.value > max(ppmScale)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
720 warning("ppm.value = ", ppm.value, " is not in the ppm interval [", |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
721 round(min(ppmScale),2), ",", round(max(ppmScale),2), "], and is set to its default ppm.value 0") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
722 ppm.value = 0 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
723 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
724 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
725 ppmScale <- ppmScale + ppm.value |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
726 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
727 Spectrum_data_calib <- matrix(fill, nrow = n, ncol = -(end - start) + 1, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
728 dimnames = list(rownames(Spectrum_data), ppmScale)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
729 for (i in 1:n) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
730 shift <- (1 - TMSPpeaks[i]) + start |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
731 Spectrum_data_calib[i, (1 + shift):(m + shift)] <- Spectrum_data[i, ] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
732 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
733 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
734 if (shiftHandling == "cut") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
735 Spectrum_data_calib = as.matrix(stats::na.omit(t(Spectrum_data_calib))) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
736 Spectrum_data_calib = t(Spectrum_data_calib) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
737 base::attr(Spectrum_data_calib, "na.action") <- NULL |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
738 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
739 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
740 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
741 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
742 # circular |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
743 start <- 1 - maxpeak |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
744 end <- m - maxpeak |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
745 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
746 ppmScale <- (start:end) * ppmInterval |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
747 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
748 # check if ppm.value in is the ppmScale interval |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
749 if(ppm.value < min(ppmScale) | ppm.value > max(ppmScale)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
750 warning("ppm.value = ", ppm.value, " is not in the ppm interval [", |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
751 round(min(ppmScale),2), ",", round(max(ppmScale),2), "], and is set to its default ppm.value 0") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
752 ppm.value = 0 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
753 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
754 ppmScale <- ppmScale + ppm.value |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
755 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
756 Spectrum_data_calib <- matrix(nrow=n, ncol=end-start+1, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
757 dimnames=list(rownames(Spectrum_data), ppmScale)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
758 for (i in 1:n) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
759 shift <- (maxpeak-TMSPpeaks[i]) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
760 Spectrum_data_calib[i,(1+shift):m] <- Spectrum_data[i,1:(m-shift)] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
761 if (shift > 0) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
762 Spectrum_data_calib[i,1:shift] <- Spectrum_data[i,(m-shift+1):m] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
763 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
764 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
765 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
766 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
767 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
768 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
769 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
770 # Plot of the spectra --------------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
771 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
772 ppm = xstart = value = xend = Legend = NULL # only for R CMD check |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
773 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
774 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
775 # with the search zone for TMSP and the location of the peaks just found |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
776 if (!is.null(rowindex_graph)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
777 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
778 if (range == "window") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
779 if (ppm.ir == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
780 fromto <- fromto.RC |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
781 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
782 fromto <- list() |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
783 idcol <- as.numeric(colnames(Spectrum_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
784 for (i in 1:length(fromto.RC)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
785 fromto[[i]] <- as.numeric(colnames(Spectrum_data))[fromto.RC[[i]]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
786 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
787 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
788 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
789 fromto <- fromto.RC |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
790 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
791 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
792 # TMSPloc in ppm |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
793 TMSPloc <- as.numeric(colnames(Spectrum_data))[TMSPpeaks[rowindex_graph]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
794 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
795 # num plot per window |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
796 num.stacked <- 6 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
797 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
798 # rectanglar bands of color for the search zone |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
799 rects <- data.frame(xstart = sapply(fromto, function(x) x[[1]]), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
800 xend = sapply(fromto, function(x) x[[2]]), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
801 Legend = "TMSP search zone and location") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
802 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
803 # vlines for TMSP peak |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
804 addlines <- data.frame(rowname = rownames(Spectrum_data)[rowindex_graph],TMSPloc) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
805 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
806 nn <- length(rowindex_graph) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
807 i <- 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
808 j <- 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
809 plots <- vector(mode = "list", length = ceiling(nn/num.stacked)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
810 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
811 while (i <= nn) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
812 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
813 last <- min(i + num.stacked - 1, nn) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
814 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
815 melted <- reshape2::melt(Re(Spectrum_data[i:last, ]), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
816 varnames = c("rowname", "ppm")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
817 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
818 plots[[j]] <- ggplot2::ggplot() + ggplot2::theme_bw() + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
819 ggplot2::geom_line(data = melted, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
820 ggplot2::aes(x = ppm, y = value)) + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
821 ggplot2::geom_rect(data = rects, ggplot2::aes(xmin = xstart, xmax = xend, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
822 ymin = -Inf, ymax = Inf, fill = Legend), alpha = 0.4) + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
823 ggplot2::facet_grid(rowname ~ ., scales = "free_y") + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
824 ggplot2::theme(legend.position = "none") + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
825 ggplot2::geom_vline(data = addlines, ggplot2::aes(xintercept = TMSPloc), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
826 color = "red", show.legend = TRUE) + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
827 ggplot2::ggtitle("TMSP peak search zone and location") + |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
828 ggplot2::theme(legend.position = "top", legend.text = ggplot2::element_text()) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
829 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
830 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
831 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
832 if ((melted[1, "ppm"] - melted[(dim(melted)[1]), "ppm"]) > 0) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
833 plots[[j]] <- plots[[j]] + ggplot2::scale_x_reverse() |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
834 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
835 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
836 i <- last + 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
837 j <- j + 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
838 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
839 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
840 plots |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
841 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
842 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
843 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
844 # Return the results ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
845 Spectrum_data <- endTreatment("InternalReferencing", begin_info, Spectrum_data_calib) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
846 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
847 if (is.null(plots)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
848 return(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
849 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
850 return(list(Spectrum_data = Spectrum_data, plots = plots)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
851 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
852 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
853 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
854 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
855 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
856 # ZeroOrderPhaseCorrection |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
857 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
858 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
859 ZeroOrderPhaseCorrection <- function(Spectrum_data, type.zopc = c("rms", "manual", "max"), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
860 plot_rms = NULL, returnAngle = FALSE, createWindow = TRUE, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
861 angle = NULL, plot_spectra = FALSE, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
862 ppm.zopc = TRUE, exclude.zopc = list(c(5.1,4.5))) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
863 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
864 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
865 # Data initialisation and checks ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
866 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
867 # Entry arguments definition: |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
868 # plot_rms : graph of rms criterion returnAngle : if TRUE, returns avector of |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
869 # optimal angles createWindow : for plot_rms plots angle : If angle is not NULL, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
870 # spectra are rotated according to the angle vector values |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
871 # plot_spectra : if TRUE, plot rotated spectra |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
872 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
873 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
874 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
875 begin_info <- beginTreatment("ZeroOrderPhaseCorrection", Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
876 Spectrum_data <- begin_info[["Signal_data"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
877 n <- nrow(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
878 m <- ncol(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
879 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
880 rnames <- rownames(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
881 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
882 # Check input arguments |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
883 type.zopc <- match.arg(type.zopc) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
884 checkArg(ppm.zopc, c("bool")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
885 checkArg(unlist(exclude.zopc), c("num"), can.be.null = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
886 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
887 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
888 # type.zopc in c("max", "rms") ----------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
889 if (type.zopc %in% c("max", "rms")) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
890 # angle is found by optimization |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
891 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
892 # rms function to be optimised |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
893 rms <- function(ang, y, meth = c("max", "rms")) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
894 # if (debug_plot) { graphics::abline(v=ang, col='gray60') } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
895 roty <- y * exp(complex(real = 0, imaginary = ang)) # spectrum rotation |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
896 Rey <- Re(roty) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
897 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
898 if (meth == "rms") { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
899 ReyPos <- Rey[Rey >= 0] # select positive intensities |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
900 POSss <- sum((ReyPos)^2, na.rm = TRUE) # SS for positive intensities |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
901 ss <- sum((Rey)^2, na.rm = TRUE) # SS for all intensities |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
902 return(POSss/ss) # criterion : SS for positive values / SS for all intensities |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
903 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
904 maxi <- max(Rey, na.rm = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
905 return(maxi) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
906 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
907 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
908 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
909 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
910 # Define the interval where to search for (by defining Data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
911 if (is.null(exclude.zopc)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
912 Data <- Spectrum_data |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
913 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
914 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
915 # if ppm.zopc == TRUE, then exclude.zopc is in the colnames values, else, in the column |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
916 # index |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
917 if (ppm.zopc == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
918 colindex <- as.numeric(colnames(Spectrum_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
919 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
920 colindex <- 1:m |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
921 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
922 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
923 # Second check for the argument exclude.zopc |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
924 diff <- diff(unlist(exclude.zopc))[1:length(diff(unlist(exclude.zopc)))%%2 !=0] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
925 for (i in 1:length(diff)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
926 if (ppm.zopc == TRUE & diff[i] >= 0) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
927 stop(paste("Invalid region removal because from <= to in ppm.zopc")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
928 } else if (ppm.zopc == FALSE & diff[i] <= 0) {stop(paste("Invalid region removal because from >= to in column index"))} |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
929 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
930 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
931 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
932 Int <- vector("list", length(exclude.zopc)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
933 for (i in 1:length(exclude.zopc)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
934 Int[[i]] <- indexInterval(colindex, from = exclude.zopc[[i]][1], |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
935 to = exclude.zopc[[i]][2], inclusive = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
936 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
937 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
938 vector <- rep(1, m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
939 vector[unlist(Int)] <- 0 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
940 if (n > 1) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
941 Data <- sweep(Spectrum_data, MARGIN = 2, FUN = "*", vector) # Cropped_Spectrum |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
942 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
943 Data <- Spectrum_data * vector |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
944 } # Cropped_Spectrum |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
945 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
946 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
947 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
948 # angles computation |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
949 Angle <- c() |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
950 for (k in 1:n) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
951 { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
952 # The function is rms is periodic (period 2pi) and it seems that there is a phase |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
953 # x such that rms is unimodal (i.e. decreasing then increasing) on the interval |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
954 # [x; x+2pi]. However, if we do the optimization for example on [x-pi; x+pi], |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
955 # instead of being decreasing then increasing, it might be increasing then |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
956 # decreasing in which case optimize, thinking it is a valley will have to choose |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
957 # between the left or the right of this hill and if it chooses wrong, it will end |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
958 # up at like x-pi while the minimum is close to x+pi. |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
959 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
960 # Supposing that rms is unimodal, the classical 1D unimodal optimization will |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
961 # work in either [-pi;pi] or [0;2pi] (this is not easy to be convinced by that I |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
962 # agree) and we can check which one it is simply by the following trick |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
963 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
964 f0 <- rms(0, Data[k, ],meth = type.zopc) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
965 fpi <- rms(pi, Data[k, ], meth = type.zopc) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
966 if (f0 < fpi) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
967 interval <- c(-pi, pi) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
968 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
969 interval <- c(0, 2 * pi) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
970 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
971 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
972 # graphs of rms criteria |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
973 debug_plot <- F # rms should not plot anything now, only when called by optimize |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
974 if (!is.null(plot_rms) && rnames[k] %in% plot_rms) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
975 x <- seq(min(interval), max(interval), length.out = 100) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
976 y <- rep(1, 100) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
977 for (K in (1:100)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
978 y[K] <- rms(x[K], Data[k, ], meth = type.zopc) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
979 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
980 if (createWindow == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
981 grDevices::dev.new(noRStudioGD = FALSE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
982 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
983 graphics::plot(x, y, main = paste("Criterion maximization \n", |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
984 rownames(Data)[k]), ylim = c(0, 1.1), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
985 ylab = "positiveness criterion", xlab = "angle ") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
986 debug_plot <- T |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
987 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
988 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
989 # Best angle |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
990 best <- stats::optimize(rms, interval = interval, maximum = TRUE, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
991 y = Data[k,], meth = type.zopc) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
992 ang <- best[["maximum"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
993 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
994 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
995 if (debug_plot) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
996 graphics::abline(v = ang, col = "black") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
997 graphics::text(x = (ang+0.1*ang), y = (y[ang]-0.1*y[ang]), labels = round(ang, 3)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
998 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
999 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1000 # Spectrum rotation |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1001 Spectrum_data[k, ] <- Spectrum_data[k, ] * exp(complex(real = 0, imaginary = ang)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1002 Angle <- c(Angle, ang) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1003 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1004 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1005 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1006 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1007 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1008 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1009 # type.zopc is "manual" ------------------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1010 # if Angle is already specified and no optimisation is needed |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1011 Angle <- angle |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1012 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1013 if (!is.vector(angle)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1014 stop("angle is not a vector") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1015 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1016 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1017 if (!is.numeric(angle)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1018 stop("angle is not a numeric") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1019 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1020 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1021 if (length(angle) != n) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1022 stop(paste("angle has length", length(angle), "and there are", n, "spectra to rotate.")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1023 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1024 for (k in 1:n) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1025 Spectrum_data[k, ] <- Spectrum_data[k, ] * exp(complex(real = 0, imaginary = - angle[k])) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1026 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1027 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1028 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1029 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1030 # Draw spectra |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1031 if (plot_spectra == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1032 nn <- ceiling(n/4) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1033 i <- 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1034 for (k in 1:nn) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1035 if (createWindow == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1036 grDevices::dev.new(noRStudioGD = FALSE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1037 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1038 graphics::par(mfrow = c(4, 2)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1039 while (i <= n) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1040 last <- min(i + 4 - 1, n) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1041 graphics::plot(Re(Spectrum_data[i, ]), type = "l", ylab = "intensity", |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1042 xlab = "Index", main = paste0(rownames(Spectrum_data)[i], " - Real part")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1043 graphics::plot(Im(Spectrum_data[i, ]), type = "l", ylab = "intensity", |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1044 xlab = "Index", main = paste0(rownames(Spectrum_data)[i], " - Imaginary part")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1045 i <- i + 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1046 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1047 i <- last + 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1048 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1049 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1050 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1051 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1052 # Data finalisation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1053 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1054 Spectrum_data <- endTreatment("ZeroOrderPhaseCorrection", begin_info, Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1055 if (returnAngle) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1056 return(list(Spectrum_data = Spectrum_data, Angle = Angle)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1057 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1058 return(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1059 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1060 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1061 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1062 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1063 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1064 # Baseline Correction |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1065 ## ==================================================== |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1066 BaselineCorrection <- function(Spectrum_data, ptw.bc = TRUE, maxIter = 42, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1067 lambda.bc = 1e+07, p.bc = 0.05, eps = 1e-08, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1068 ppm.bc = TRUE, exclude.bc = list(c(5.1,4.5)), |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1069 returnBaseline = F) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1070 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1071 # Data initialisation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1072 begin_info <- beginTreatment("BaselineCorrection", Spectrum_data, force.real = T) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1073 Spectrum_data <- begin_info[["Signal_data"]] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1074 p <- p.bc |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1075 lambda <- lambda.bc |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1076 n <- dim(Spectrum_data)[1] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1077 m <- dim(Spectrum_data)[2] |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1078 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1079 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1080 # Data check |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1081 checkArg(ptw.bc, c("bool")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1082 checkArg(maxIter, c("int", "pos")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1083 checkArg(lambda, c("num", "pos0")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1084 checkArg(p.bc, c("num", "pos0")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1085 checkArg(eps, c("num", "pos0")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1086 checkArg(returnBaseline, c("bool")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1087 checkArg(ppm.bc, c("bool")) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1088 checkArg(unlist(exclude.bc), c("num"), can.be.null = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1089 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1090 # Define the interval where to search for (by defining Data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1091 if (is.null(exclude.bc)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1092 exclude_index <- NULL |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1093 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1094 # if ppm.bc == TRUE, then exclude.bc is in the colnames values, else, in the column |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1095 # index |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1096 if (ppm.bc == TRUE) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1097 colindex <- as.numeric(colnames(Spectrum_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1098 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1099 colindex <- 1:m |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1100 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1101 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1102 Int <- vector("list", length(exclude.bc)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1103 for (i in 1:length(exclude.bc)) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1104 Int[[i]] <- indexInterval(colindex, from = exclude.bc[[i]][1], |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1105 to = exclude.bc[[i]][2], inclusive = TRUE) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1106 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1107 exclude_index <- unlist(Int) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1108 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1109 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1110 # Baseline Correction implementation definition ---------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1111 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1112 # 2 Ways: either use the function asysm from the ptw package or by |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1113 # built-in functions |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1114 if (ptw.bc) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1115 asysm <- ptw::asysm |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1116 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1117 difsmw <- function(y, lambda, w, d) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1118 # Weighted smoothing with a finite difference penalty cf Eilers, 2003. |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1119 # (A perfect smoother) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
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1120 # y: signal to be smoothed |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
|
1121 # lambda: smoothing parameter |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1122 # w: weights (use0 zeros for missing values) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1123 # d: order of differences in penalty (generally 2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1124 m <- length(y) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1125 W <- Matrix::Diagonal(x=w) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1126 E <- Matrix::Diagonal(m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1127 D <- Matrix::diff(E, differences = d) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1128 C <- Matrix::chol(W + lambda * t(D) %*% D) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1129 x <- Matrix::solve(C, Matrix::solve(t(C), w * y)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1130 return(as.numeric(x)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1131 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1132 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1133 asysm <- function(y, lambda, p, eps, exclude_index) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1134 # Baseline estimation with asymmetric least squares |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1135 # y: signal |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1136 # lambda: smoothing parameter (generally 1e5 to 1e8) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1137 # p: asymmetry parameter (generally 0.001) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1138 # d: order of differences in penalty (generally 2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1139 # eps: 1e-8 in ptw package |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1140 m <- length(y) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1141 w <- rep(1, m) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1142 i <- 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1143 repeat { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1144 z <- difsmw(y, lambda, w, d = 2) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1145 w0 <- w |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1146 p_vect <- rep((1-p), m) # if y <= z + eps |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1147 p_vect[y > z + eps | y < 0] <- p # if y > z + eps | y < 0 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1148 if(!is.null(exclude_index)){ |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1149 p_vect[exclude_index] <- 0 # if exclude area |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1150 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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|
1151 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1152 w <- p_vect |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1153 # w <- p * (y > z + eps | y < 0) + (1 - p) * (y <= z + eps) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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diff
changeset
|
1154 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1155 if (sum(abs(w - w0)) == 0) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1156 break |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1157 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1158 i <- i + 1 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1159 if (i > maxIter) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1160 warning("cannot find Baseline estimation in asysm") |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1161 break |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1162 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1163 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1164 return(z) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1165 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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|
1166 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1167 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
|
1168 # Baseline estimation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1169 Baseline <- matrix(NA, nrow = nrow(Spectrum_data), ncol = ncol(Spectrum_data)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1170 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1171 # for (k in 1:n) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1172 # Baseline[k, ] <- asysm(y = Spectrum_data[k, ], lambda = lambda, p = p, eps = eps) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1173 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1174 if (ptw.bc ){ |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1175 Baseline <- apply(Spectrum_data,1, asysm, lambda = lambda, p = p, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1176 eps = eps) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
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changeset
|
1177 }else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1178 Baseline <- apply(Spectrum_data,1, asysm, lambda = lambda, p = p, |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1179 eps = eps, exclude_index = exclude_index) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
parents:
diff
changeset
|
1180 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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changeset
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1181 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1182 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1183 Spectrum_data <- Spectrum_data - t(Baseline) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1184 # } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1185 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1186 # Data finalisation ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1187 Spectrum_data <- endTreatment("BaselineCorrection", begin_info, Spectrum_data) # FIXME create removeImaginary filter ?? |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1188 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1189 if (returnBaseline) { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
lecorguille
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1190 return(list(Spectrum_data = Spectrum_data, Baseline = Baseline)) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1191 } else { |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1192 return(Spectrum_data) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1193 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1194 } |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1195 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1196 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1197 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1198 ## ==================================================== |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1199 # NegativeValuesZeroing |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1200 ## ==================================================== |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1201 |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1202 NegativeValuesZeroing <- function(Spectrum_data) { |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1203 # Data initialisation and checks ---------------------------------------------- |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1204 begin_info <- beginTreatment("NegativeValuesZeroing", Spectrum_data, force.real = T) |
5e64657b4fe5
planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1205 Spectrum_data <- begin_info[["Signal_data"]] |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1206 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1207 # NegativeValuesZeroing ---------------------------------------------- |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1208 Spectrum_data[Spectrum_data < 0] <- 0 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1209 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1210 # Data finalisation ---------------------------------------------- |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1211 return(endTreatment("NegativeValuesZeroing", begin_info, Spectrum_data)) |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1212 } |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1213 |
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planemo upload for repository https://github.com/workflow4metabolomics/nmr_preprocessing commit 22ca8782d7c4c0211e13c95b425d4f29f53f995e
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1214 |