… get started with MADByTE

Easy! First, you should collect your data - for MADByTE to work, you need to run HSQC and TOCSY experiments on each sample and peak pick your data. After that, simply download the latest MADByTE release found here and follow the installation instructions. After that, check out the users guide for step by step instructions and explanations.

… peak pick appropriately for MADByTE?

Peak picking is a major consideration when sending data through the MADByTE system. Because of that, we don’t do it for you. It’s up to you to peak pick your data as you see fit. A suggestion would be to peak pick points which display good peak shape and are well above the noise threshold.

… add compounds to the dereplication library?

MADByTE’s depreciation module is under heavy construction, but right now:

  1. Peak pick the HSQC data for your pure compounds.

  2. Save the peak picked data as a csv file with the format:

    1. H_ppm, C_ppm, Identity

      1. Report H_ppm to 2 decimal places

      2. Report C_ppm to 2 decimal places

      3. List the ID of the compound in the third column throughout the list

    2. Convert the csv to json

    3. Save the file as: DDF_[name of compound here].json

  3. Place the file in the folder called Dereplciation_Database, and you’re done!

  4. If you have legacy data from old publications, literature, or an in house archive, simply format it as a json table and use the same naming convention in step 2.3.