ACD Labs Logo

Faster Food Safety Analysis and Deformulation

with Automated Targeted and Non-targeted Screening Solutions

De-formulation is the process of determining what is in your sample, product, or mixture. In the food and beverage industry de-formulation, or reverse-engineering, can help address a number of issues including:

There are many challenges in de-formulation work, the least of which is that you often don't know what you are looking for. Chemists may have a good idea of what to expect from various compound classes and components of food but the often complex matrices of food samples make finding the minor constituents difficult. Therefore a variety of analytical techniques are commonly employed in de-formulation investigations including LC/MS, GC/MS, IR and Raman spectroscopy.

However, non-targeted analysis for unknown compounds using GC/LC/MS data is time-consuming and tedious. ACD/Labs provides tools to simplify the processing and automate some of the routine steps of GC/LC/MS screening and interpretation.

Automated Intelligent Compound Recognition

To identify all the important compounds in a mixture or sample using full scan GC/MS requires tools that can extract the relevant components, search against a reference library to identify matches, and create a report of the results.

ACD/Labs' software automates the steps of data processing, spectral searching and comparison for the purpose of compound identification. The software can be configured to work with commercially-available mass spectral libraries or an internal, industry-specific database.

Targeted and Non-targeted Full Scan LC/MS Analysis

Not all compounds are suited to GC/MS analysis (i.e., non-volatiles) and thus groups often turn to LC/MS analysis. However, screening methods generate large and complex spectra with many components, for which completely manual interpretation is very time consuming. Thus the most common analysis is by targeted screening, searching only for specific compounds through selected ions. ACD/Labs’ software can quickly process full-scan MS spectra and accurately determine if a series of expected analytes is present; this qualitative "yes/no" answer is very informative in de-formulation work.

A more complex problem is how to process spectra for unknown or unexpected components. Manual interpretation of full-scan spectra is even more time consuming, as each chromatographic peak must be investigated individually. ACD/Labs software fully automates this process, by extracting all mass chromatogram peaks, determining [M+H]+ or [M-H]- and other possible fragments for each component, and returns a complete list of all detected components which can then be compared against other spectra for identification.