Investigation of combined patterns from diverse analytical data using computerized learning machines

Jurs, P. C.; Kowalski, Bruce R.; Isnehour, Thomas L.; Reilley, Charles N.

doi:10.1021/ac50159a027

Cited by 57 publications

(9 citation statements)

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“…In this section, we will make a brief presentation of the PR techniques used in this chapter. A deeper and detailed description of these matters can be found elsewhere [47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66].…”

Section: Rp Techniquesmentioning

confidence: 99%

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

Santos¹,

Oliveira²,

Figueiredo³

et al. 2020

Cheminformatics and Its Applications

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In this chapter, firstly, we briefly review aspects of the approximation of quantum chemistry, molecular electrostatic potential (MEP), and chemometrics techniques, which are accredited as important tools in the development of chemical science and are frequently used in the study and design of bioactive compounds. Ultimately, we use MEP and pattern recognition (PR) techniques as tools to design nitrofuran compounds with biological activity against Trypanosoma cruzi (T. cruzi). PR models (PCA, HCA, KNN, SDA, and SIMCA) were constructed and demonstrated that 23 nitrofurans can be classified into two classes or groups: more active and less active according to their degrees of activity against T. cruzi. Properties such as charge on the N atom of the nitro group (QN1); the difference between the highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy (GAP energy); molecular representation of structure based on electron diffraction code of signal 5, unweighted (Mor05u); and Moriguchi water-octanol partition coefficient (MlogP) are responsible for the classification into more active and less active studied nitrofurans. It is interesting to notice that these properties represent three distinct classes of interactions between the nitrofurans and the biological receptor: electronic (QN1 and GAP energy), steric (Mor05u), and hydrophobic (MlogP). The results of the application of PR models on the validation set evidenced two nitrofuran compounds (compounds 25 and 30) as more promising for synthesis and biological assays, which in the future can be used to validate our PR models.

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Section: Rp Techniquesmentioning

confidence: 99%

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

Santos¹,

Oliveira²,

Figueiredo³

et al. 2020

Cheminformatics and Its Applications

View full text Add to dashboard Cite

show abstract

“…So too did early computer-oriented scientists become active in what we now regard as chemometrics, in the 1960s and early 1970s. Malinowski [9], Jurs [10,11] and Massart [12] were publishing work that we would now recognise as chemometrics during this period. Meanwhile, Wold invented the word chemometrics (or in Swedish kemometri) for a grant application in late 1971 and then joined with Kowalski in 1974 to create the International Chemometrics Society [13].…”

Section: Birth Of Chemometricsmentioning

confidence: 99%

“…When the number of experiments is the same for the two designs, they are equivalent as can be shown by permuting the rows and columns. (10) No. As the number of variables increases, although the density of samples is most at the centre, the surface of an imaginary hypersphere around the mean increases, and so the probability of finding a sample is not necessarily the maximum in the centre.…”

Section: Appendixmentioning

confidence: 99%

A short history of chemometrics: a personal view

Brereton

2014

Journal of Chemometrics

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This article traces chemometrics back to its origins in scientific computing in the 1960s. Its development is compared in other computational disciplines such as bioinformatics. The change in geographical origins of papers published in the core chemometrics literature is discussed. It is concluded that the level of core activities in this area has hardly changed over several decades, whilst there has been a significant expansion in non-expert users of packages over this period. It is estimated that around 2% of people encountering chemometrics in their research can be considered real experts. The problems of non-experts using chemometrics methods with limited knowledge of the statistical fundamentals are explored. The contrasting development of chemometrics compared with, for example, computational chemistry and bioinformatics, is interpreted in terms of the changing financial pressures on research over its key developmental phase, as illustrated by the change in academic finance in the UK over the past 50 years.

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“…The utilization of ESI to transfer the analytes from the mobile phase to the gas phase ions restricts the number of buffers and solvents suitable for LC‐ESI‐MS and LC‐ESI‐MS/MS analysis 22–25. Therefore, the most frequently applied buffers in hyphenation with ESI‐MS detection are ammonium acetate, ammonium formate, ammonium carbonate and ammonium bicarbonate.…”

Section: The Proposed Stepwise Optimization Strategymentioning

confidence: 99%

A generic stepwise optimization strategy for liquid chromatography electrospray ionization tandem mass spectrometry methods

2006

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The feasibility and advantages of using sophisticated chemometric tools in combination with the execution of thoroughly planned experiments to determine experimental conditions for optimal performance of an LC-ESI-MS/MS analysis is demonstrated. A stepwise strategy is proposed, which provides a controlled optimization procedure of the chromatographic quality (in terms of separation among the sample constituents) and maximizes the mass spectrometric signal of the selected product ions. Design of experiments (DOE) and response surface methodology are applied throughout the procedure. The stepwise approach has the advantage of dealing with the different optimization criteria separately, i.e. first ensuring sufficient chromatographic separation, then maximizing the amount of precursor ion entering the mass spectrometer, and finally generating high amounts of selected product ions. The experiments are performed on a linear ion trap mass spectrometer. Retention mapping using the band-tracking model is applied during LC development, which facilitates the optimization of segmented gradients. A set of different siderophores, strong iron chelates, is used as the model substances.

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Investigation of combined patterns from diverse analytical data using computerized learning machines

Cited by 57 publications

References 0 publications

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

A short history of chemometrics: a personal view

A generic stepwise optimization strategy for liquid chromatography electrospray ionization tandem mass spectrometry methods

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