ACD/MS Processor

This page contains technical information on selected algorithms implemented in ACD/MS Manager and ACD/MS Processor.

Technical Information

COmponent Detection Algorithm (CODA)

The power of the CODA processing algorithm is covered in the movie ms4.exe which can be downloaded from our Web site or found on our demo CD.

The COmponent Detection Algorithm (CODA) allows you to reduce noise and background in the LC/MS data. More details can be found in an ACD/Labs Technical Note, and in the original Analytical Chemistry paper describing CODA.

An Introduction to CODA,
ACD/Labs Technical Note, October 2004.

Willem Windig, J. Martin Phalp, Alan W. Payne.
A Noise and Background Reduction Method for Component Detection in Liquid Chromatography/Mass Spectrometry,
Analytical Chemistry 1996, 68, 3602-3606
The article is available for download from Analytical Chemistry.

View a publication by Bruce Kowalski's group describing a chemometric approach to process LC/MS data. It was concluded that "where the data has a high background signal, and analyte peaks are smooth and continuous, CODA may be the better choice."

Cliona M. Fleming, Bruce R. Kowalski, Alex Apffel and William S. Hancock. Windowed mass selection method: a new data processing algorithm for liquid chromatography - mass spectrometry data,
J. Chrom. A, 1999, 849, 71-85
The article is available for download from the Journal of Chromatography A.

Reduce noise and background in LC(GC)/MS data sets by applying the COmponent Detection Algorithm (CODA) - see examples!

Noise Reduction of LC/MS Data Using the Component Detection Algorithm

CODA for Noise Reduction in LC/MS Analysis of Urine

COMPARELCMS

The COMPARELCMS processing algorithm is covered in the movie ms5.exe which can be downloaded from our Web site or found on our demo CD.

The COMPARELCMS algorithm allows you to find differences between two or more LC/MS or GC/MS datasets. The algorithm was originally described in an Analytica Chimica Acta publication:

Willem Windig, William F. Smith, William F. Nichols.
Fast interpretation of complex LC/MS data using chemometrics,
Anal. Chim. Acta, 2001, 446, 465-474
The article is available for download from Analytica Chimica Acta.

See how COMPARELCMS was used in a drug metabolism study to identify differences between a pre-dose and dosed sample:

Extraction of Dextromethorphan Metabolites in Urine with COMPARELCMS