Creating a parameter file

A parameter file provides basic chemical/structural information, such as number of nuclei (1H, 13C, etc.), chemical shifts, J-couplings, integrals and ASL signals. Parameter files can be found from ASL or they can be predicted by third-party software as the format of XML.

There are multiple ways of creating new parameter files: 1) Edit existing parameter, 2) Create new spin systems, 3) Import multiplet report, or 4) Add xml file.

Spin particles have their own help page.

Edit existing parameter file

Generally, a new analysis is to edit existing parameter file. The file can be edited with a text editor (e.g. Notepad). Parameter files can be found from AS Libraries (C:\ChemAdder\ASLIBS) and from Templates folder (C:\ChemAdder\Resources\Spin Systems\Templates). Templates include a collection of common parameter files from different categories (aliphatic, carbohydrates and steroids).

For example, a parameter file of glucose could be used as a starting point for analysis of a carbohydrate.

Create spin systems with ChemAdder

  1. As a single spectrum is open, go to Spin Systems window. Press + button in Spin Systems page and select Create New Spin Systems

    Creating new spin systems.
  2. Select the species and define number of spin systems and number of shifts based on an analyzed molecule. Press Create.

    Defining the spin system.

Import multiplet report

As a single spectrum is open, go to Spin System window. Multiplet reports can be a convenient way of importing online predictions (e.g.

  1. Press + button in the spin systems page and select From Multiplet Report

    Importing multiplet report
  2. Paste the multiplet report.

    Multiplet report

Add XML file

Some NMR programs use XML format for storing predictions and simulations. For example, GISSMO NMR library contains more than 1,286 simulated compounds, which can be transferred to ChemAdder as XML files:

  • Name the xml file same as the spectrum file label. Transfer the file to the same folder as the spectrum file, or right click the parameter file from the data browser and select option Add Parameter File To… from the opening popup menu.

    Adding an XML file.
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