Computer-controlled simplex optimization on a Fourier-transform ion cyclotron resonance mass spectrometer

Elling, John W.; Koning, Leo J. de; Pinkse, Frans A.; Nibbering, Nico M. M.; Smit, H.C.

doi:10.1021/ac00179a010

Cited by 11 publications

(3 citation statements)

References 19 publications

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“…The minimum total phosphorus residual of ferric sulfate, aluminum sulfate and polyaluminum chloride was 0.35, 0.12 and 0.16 mg/L, respectively. • As a general conclusion, the simplex method, with a small number of experiments (18)(19)(20)(21)(22)(23)(24)(25), determined the optimum conditions of these coagulants for phosphorus removal. The simplex method was able to improve phosphorus removal efficiencies by at least 30% for each of these three coagulants.…”

Section: Discussionmentioning

confidence: 99%

“…A modified simplex method [14,19] allows the simplex to converge more rapidly toward an optimum by expansion or contraction along the line of reflection. Due to this improvement, the required number of experiments can be decreased distinctly [16,20,21]. The optimization was carried out for two parameters (n = 2), pH and amount of coagulant added.…”

Section: Simplex Methodologymentioning

confidence: 99%

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Optimization of phosphorus removal from secondary effluent using simplex method in Tianjin, China

Wang

Han

et al. 2005

Journal of Hazardous Materials

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Section: Discussionmentioning

confidence: 99%

Section: Simplex Methodologymentioning

confidence: 99%

Optimization of phosphorus removal from secondary effluent using simplex method in Tianjin, China

Wang

Han

et al. 2005

Journal of Hazardous Materials

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“…Another experiment in my group was the optimization of a narrow band signal by application of a computer‐controlled simplex optimization on the basis of mass spectrum resolution, line shape, and signal‐to‐noise ratio. In this way a resolution of 1.6 × 10 6 in the absorption mode was obtained for the m / z 1066 signal from a tris (perfluorononyl)‐ s ‐triazine fragment (Elling et al, 1989). For quantitative ion/molecule reaction studies it is essential that care is taken that the kinetic energy of the ions is practically thermal to obtain reliable thermochemical data.…”

Section: The Years Of Fourier Transform Ion Cyclotron Resonance mentioning

confidence: 99%

Four decades of joy in mass spectrometry

Nibbering

2006

Mass Spectrometry Reviews

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Tremendous developments in mass spectrometry have taken place in the last 40 years. This holds for both the science and the instrumental revolutions in this field. In chemistry the research was heavily focused on organic molecules that upon electron ionization fragmented via complex mechanistic pathways as shown by isotopic labeling experiments. These studies, including ion structure determinations, were performed with use of double focusing mass spectrometers of both conventional and reversed geometry, and equipped with various types of metastable ion scanning and collision-induced dissociation techniques developed by physical and analytical chemists. Time-resolved mass spectrometry by use of the field ionization kinetics method, developed by physical chemists, was another powerful way to unravel details of unimolecular gas phase ion dissociations. Then the development of new ionization methods, such as desorption chemical ionization, field desorption, and fast atom bombardment permitted not only to analyze unvolatile, thermally labile and higher molecular weight compounds, but also to study their chemical behavior in the gas phase, initially with use of double focusing instruments and later on with multisector and hybrid mass spectrometers. These ionization methods also enabled to study organometallic compounds and increasingly the field of medium-sized to large biomolecules, the latter being exploded in the last decade by the development of electrospray- and matrix-assisted laser desorption ionization/time-of-flight mass spectrometry. Another area of research concerned the bimolecular chemistry of organic ions with organic molecules in the gas phase. Initially this was performed with use of among others drift-cell ion cyclotron resonance spectroscopy, that later on was replaced by the developed method of ion trapping and Fourier transform ion cyclotron resonance. Combination of the latter with the afore-mentioned ionization methods has shifted also in this case the research on organic molecules to organometallic/inorganic systems, and predominantly to biomolecules in the last decade. This invited review will describe the research efforts made by the author's group over the last 40 years together with some personal experiences during his career.

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Chemometrics and Multivariate Analysis in Analytical Chemistry

Jurs¹

1990

Reviews in Computational Chemistry

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Computer-controlled simplex optimization on a Fourier-transform ion cyclotron resonance mass spectrometer

Cited by 11 publications

References 19 publications

Optimization of phosphorus removal from secondary effluent using simplex method in Tianjin, China

Optimization of phosphorus removal from secondary effluent using simplex method in Tianjin, China

Four decades of joy in mass spectrometry

Chemometrics and Multivariate Analysis in Analytical Chemistry

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