A computer program for the deconvolution of mass spectral peak abundance data from experiments using stable isotopes.

Area of Science:

• Analytical Chemistry
• Computational Chemistry
• Biochemistry

Background:

• Mass spectral peak abundance data in stable isotope experiments often suffer from overlap, complicating accurate quantification.
• Existing methods may not adequately address the complexities of spectral overlap in quantitative analysis.
• Accurate data processing is crucial for reliable results in stable isotope tracer studies.

Purpose of the Study:

• To develop and present a computer program for deconvoluting overlapping mass spectral peak abundance data.
• To provide a method for correcting and quantitating peak intensity data from stable isotope experiments.
• To demonstrate the program's application in analyzing plasma samples for specific analytes.

Main Methods:

• A computer program was developed to correct mass spectral peak intensity data.
• Parameters were calculated from external standard solutions of analytes and internal standards.
• Calibration data were analyzed using least squares analysis to obtain slope and intercept values.
• The program corrects and quantitates data from quality assurance and experimental samples.

Main Results:

• The developed program effectively deconvolutes overlapping peaks in mass spectral data.
• Calibration data are corrected using calculated parameters and least squares analysis.
• Accurate quantification of peak intensity data from experimental samples is achieved.
• The program generates appropriate reports and graphs for data visualization.

Conclusions:

• The computer program provides a robust solution for deconvoluting overlapping mass spectral data in stable isotope experiments.
• The method ensures accurate quantitation of analytes in complex matrices like plasma samples.
• This tool enhances the reliability of data analysis in pharmacokinetic and metabolic studies using stable isotopes.