Simulation of a gas chromatography-mass spectrometry experiment with a commercial spreadsheet program

Abstract

A commercial spreadsheet program that can simulate gas chromatography and mass spectrometry.

Post-optimization of Py-GC/MS data: A case study using a new digital chemical noise reduction filter (NOISERA) to enhance the data quality utilizing OpenChrom mass spectrometric software

“…The filter tries to detect and reduce noise locally, inspired by Zhu et al [23], and enables the postoptimization of chromatographic data. It picks up parts of methods and ideas described in other papers [7,[10][11][12][13][14] and extends them to allow an almost parameter free reduction of chemical noise in chromatographic data. The concept of detecting noise segments [7] has the advantage of being non-interactive and automatic but it could lead to wrong assumptions.…”

“…They differ in kind and complexity and partly use noise recognition methods only to enhance the peak detection algorithm, example given by AMDIS (Automated Mass Spectrometry Deconvolution and Identification System) [7] and CODA (Component Detection Algorithm) [8,9], rather than to write the improved data back to the chromatogram. Algorithms like "Backfolding" [10,11] and "Differential Gas-Chromatographic Mass-Spectrometry" [12][13][14] try to remove noise from the chromatogram by the subtraction of each subsequent scan. Other methods are also mentioned in literature, for instance the technique of FFT (Fast Fourier Transformation) used by Spangenberg [15] and Synovec et al [16] as well as multivariate techniques like NIPALS (Non-linear Iterative Partial Least Squares) and PCA (Principle Component Analysis) utilized by Lee et al [17] and Statheropoulos et al [18] or the technique of Kalman tracking described by Åberg et al [19].…”

Differential gas chromatographic mass spectrometry

“…A few cases are simulated in Figure la. These data were generated by using a commercial spreadsheet program (Lotus 1-2-3), as we have described elsewhere (7). Compounds A, B, Figure 2a shows one of the simulated mass spectra from the region of overlap of compounds A and B (Figure la, scan 22).…”

“…GC-MS experiments were simulated by using an IBM PC-XT with 640K core memory as we have previously described (7). LOTUS 1-2-3 (version 2.0) was used as the spreadsheet without any modification.…”

Applications of Computers and Computer Software in Teaching Analytical Chemistry

“…9, MAY 1, 1991 ΗΓ=Ι£^Ϊ3Ί programming, at least for problems that emphasize numerical computation and plotting. Spreadsheets have even been used for some instrumental simulations (16). One of the newest spreadsheet products, Informix Software's Wingz, has a powerful macro language called HyperScript that is virtually a general-purpose programming language.…”