diff GCMS/combine_output.py @ 16:fe4682eb938c

small improvement
author pieter.lukasse@wur.nl
date Mon, 23 Mar 2015 08:40:42 +0100
parents 346ff9ad8c7a
children
line wrap: on
line diff
--- a/GCMS/combine_output.py	Fri Mar 20 17:11:04 2015 +0100
+++ b/GCMS/combine_output.py	Mon Mar 23 08:40:42 2015 +0100
@@ -5,7 +5,6 @@
 '''
 
 import csv
-import re
 import sys
 import math
 import pprint
@@ -81,13 +80,15 @@
     # The ID in the RankFilter output contains the following 5 fields:
     rf_id = rankfilter['ID'].split('-')
     try:
+        if 'Formula' not in rankfilter:
+            raise Exception("Error: old Rankfilter format detected (the selected Rankfilter data does not contain the column 'Formula'). Solution: rerun Rankfilter again.")
         hit = [rf_id[0], # Centrotype
                rf_id[1], # cent.Factor
                rf_id[2], # scan nr
                rf_id[3], # R.T. (umin)
                rf_id[4], # nr. Peaks
+               rankfilter['R.T.'],
                # Appending other fields
-               rankfilter['R.T.'],
                rankfilter['Name'],
                rankfilter['Formula'],
                rankfilter['Library'].strip(),