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An easy graphical tool dedicated
to 1D NMR spectra processing
for metabolomics


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An easy graphical tool dedicated to 1D NMR spectra processing for metabolomics





Get more information on input data format

Pre-processing Parameters

Advices on parameter setting



First, try phasing without optimizing phase 1 for a fast preprocessing. In many cases, this produces a very acceptable result for fingerprinting approach.

If the resulting phasing is not acceptable, then try phasing with optimizing phase 1.

In the advanced settings, you can also test KZEROTHRES=5, 100, or 500 successively to see if this improves the phasing.

Remember to use the'reset' button to avoid reloading the ZIP file.

In order to calibrate the ppm scale when a set of spectra has not been acquired with the same locking frequency, it is possible to ignore the spectral region center parameter due to the fact it exhibes in this case large differences between spectra.

Instead, the zero will be located at the third of the sweep width.



Log Watcher


                

                

                

                
                
                

                  

                    

                      

                        
                        
Job Watcher

                      

                      

                        

                      

                      

                        
                      

                    

                  

                

                
                  
                  Export Parameters
                
                
              

              

                
              

            

            

              

                
 

              

            

            

              

                

              

            

          

        

        

          

            

              

              

                
Please, upload a ZIP file of Raw Spectra in order to launch the (pre)processing steps.

              

            

          

          

            

              

              

              

              

              

              

              

            

            

              

                

              

            

            

              

                

                  

                    

                      
                      
Job Watcher

                    

                    

                      

                        

                      

                    

                    

                      
                    

                  

                

              

            

            

              

                

                

                  

                    

                      
                    

                  

                  

                    

                      
 

                      

                        
    
                          
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                            Samples
                          
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                            Processing
                          
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                            Bucketing
                          
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                            Data Export
                          
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                                    PPM range
                                    

                                    
                                    

                                  

                                  

                                    

                                    

                                      
                                      
                                    

                                    

                                      

                                        
                                      

                                    

                                    

                                  

                                  

                                    

                                    

                                    
                                  

                                

                                

                                  

                                    

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                    

                                      
                                      
                                    

                                    
                                  

                                

                                

                                  

                                    

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                    

                                      

                                        
                                      

                                    

                                    

                                    
                                      
                                      Export Samples
                                    
                                  

                                

                              

                            

                          

                          

                            

                              

                              

                                

                                  
                                  

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                  

                                

                              

                              

                                

                                  

                                    Range of the PPM reference:
                                    

                                    
                                    

                                      
                                      
                                    

                                    noisy PPM range:
                                    

                                    
                                    
                                  

                                

                                

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                  

                                  

                                    Reference PPM ranges:
                                    

                                    
                                  

                                

                                

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                    noisy PPM range:
                                    

                                    
                                    
                                  

                                  

                                    

                                      Restricted PPM range:
                                      

                                      
                                      
                                      

                                      

                                    

                                    

                                      

                                        
                                        

                                          
                                          
                                        

                                      

                                    

                                    

                                      

                                        
                                        
                                      

                                    

                                    

                                      

                                        
                                        
                                      

                                      

                                        
                                        
                                      

                                    

                                  

                                  

                                    

                                  

                                

                                

                                  

                                    
                                  

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                    

                                      

                                        
                                        
                                      

                                      
                                      

                                        

                                          
                                        

                                      

                                      
                                    

                                    

                                      

                                        
                                        

                                          
                                          
                                        

                                      

                                    

                                    

                                      

                                        
                                        
                                      

                                      

                                        
                                        
                                      

                                      noisy PPM range:
                                      

                                      
                                      
                                    

                                  

                                  

                                    
                                  

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                    PPM Ranges to align:
                                    

                                    
                                    

                                  

                                

                                

                                  

                                    
                                  

                                  

                                    PPM Ranges to clean:
                                    

                                    
                                  

                                  

                                    
                                  

                                  

                                    

                                      

                                        
                                      

                                    

                                  

                                

                                

                                  

                                    
                                  

                                  

                                    PPM Range to smooth:
                                    

                                    
                                  

                                  

                                    
                                  

                                  

                                    

                                      
                                      
                                    

                                  

                                

                                

                                  

                                    
                                  

                                  

                                    PPM Ranges to shift:
                                    

                                    
                                  

                                  

                                    
                                  

                                  

                                    

                                      
                                      
                                    

                                  

                                

                                

                                  

                                    

                                    

                                      
                                      
                                    

                                    

                                    

                                      
                                      
                                    

                                  

                                  

                                    

                                      

                                        
                                      

                                    

                                    

                                      
                                    

                                    
                                  

                                

                                

                                  
                                

                              

                            

                          

                          

                            

                              

                              

                                

                                  
                                  

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                  

                                

                              

                              

                                

                                  

                                    
                                    
                                  

                                

                                

                                  

                                    
                                    
                                  

                                

                                

                                  

                                    
                                    
                                  

                                

                                

                                  

                                    
                                    
                                  

                                  noisy PPM range:
                                  

                                  
                                  
                                

                                

                                  

                                  

                                    

                                      
                                    

                                  

                                  
                                

                                

                                  PPM Ranges to merge:
                                  

                                  
                                

                                

                                  

                                    
                                    

                                      
                                      
                                    

                                  

                                  

                                    
                                    

                                      
                                      
                                    

                                    

                                      

                                    

                                  

                                

                              

                              

                                

                                  PPM Ranges:
                                  

                                  
                                

                                

                                  PPM Ranges to reset:
                                  

                                  
                                

                                

                                  VSB Ranges:
                                  

                                  
                                

                                

                                  

                                  

                                    

                                      
                                    

                                  

                                  

                                    
                                    

                                      
                                      
                                    

                                  

                                  

                                    
                                    

                                      
                                      
                                    

                                  

                                

                              

                              

                                
                              

                            

                          

                          

                            

                              

                              

                                

                                  
                                  

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                    

                                      
                                    

                                  

                                

                              

                              

                                

                                  

                                    

                                    

                                      
                                        
                                        Export Macro commands
                                      
                                      
                                    

                                    

                                      
                                      
                                      

                                      

                                      
 

                                      

                                      
                                      

                                        

                                          

                                            

                                              
                                              
Log Watcher

                                            

                                            

                                              

                                            

                                            

                                              
                                            

                                          

                                        

                                      

                                    

                                  

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                  

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                  

                                  

                                    

                                      
                                      
                                    

                                  

                                  

                                    noisy PPM range:
                                    

                                    
                                    
                                  

                                

                                

                                  

                                    

                                      
                                      

                                        
                                        
                                      

                                    

                                    PPM range of the Reference:
                                    

                                    
                                    
                                    

                                    

                                    

                                      
                                        
                                        Export Data Matrix
                                      
                                      
                                    

                                    

                                      
                                        
                                        Export Workbook
                                      
                                      
                                    

                                  

                                

                                

                                  

                                    

                                    
                                      
                                      Export Bucket Table
                                    
                                    
                                  

                                

                                

                                  

                                    

                                    
                                      
                                      Export Spectra Data
                                    
                                    
                                  

                                

                                

                                  

                                    

                                    
                                      
                                      Export SNR Matrix
                                    
                                    
                                  

                                

                              

                              

                                

                                  

                                    Warning: You need to launch at least one processing command before exporting the macro-command file
                                  

                                

                              

                              

                                

                                  

                                    Warning: You need to generate a bucket list before exporting this data type.
                                  

                                

                              

                              

                                
                              

                            

                          

                        

                      

                    

                  

                  

                    

                      
                      
                      
                      
                      
                      
                      
                      

                      

                      

                      

                      

                        
                        

                          

                            
                          

                        

                        
                        

                        

                          
                          
                          

                            

                              

                                

                                  
                                  
Undo confirmation ?

                                

                                

                                  
                                

                                

                                  
                                

                              

                            

                          

                        

                        

                          
                          
                          

                            

                              

                                

                                  
                                  
Undo confirmation ?

                                

                                

                                  
                                

                                

                                  
                                

                              

                            

                          

                        

                        

                        
                        
                        

                          

                            

                              

                                
                                
Log Watcher

                              

                              

                                

                              

                              

                                
                              

                            

                          

                        

                        

                          

                          
                          
                          

                            

                              

                                

                                  
                                  
Macro-Commands

                                

                                

                                  

                                  

                                  
                                    
                                    Export Macro commands
                                  
                                

                                

                                  
                                

                              

                            

                          

                        

                        

                        

                      

                    

                  

                

              

            

            

          

        

        

          

          
NMRProcFlow -(C) INRA UMR 1332 BFP, Bordeaux Metabolome - 2016-2023