Automated workflow

Automated workflow

From raw data to process information in the same interface 

WebChembase provides multiple options to automatize the data processing, starting from the reading of the raw data files from the vendor to the automatic peak finding and structure elucidation and reaching the data consolidation and reporting. The system may start from the same sample list used in the data acquisition and the experiment definition and it will process multiple samples in parallel to minimize the time to reach the final experiment.  

Automation mechanisms

There are multiple ways the user can automatize the tasks that have to be done to process a file:  

  • Filtering peaks by user criteria:   
  • Adding custom columns to the chromatogram table 
  • Gap filler 
  • Kinetic analysis 
  • Reporting 
Flexible experiment definition 

The user can define any can of experiments that may combine replications, multiple incubation time points, multiple species, etc… One experiment will be composed for several samples that will be cover the combination of conditions that are used in the experiment. The system will process each sample at a time and then it will consolidate all the process data into a single experiment that will be analyzed as a single unit.