Spectrophotometric analysis of nucleic acid bases in binary and ternary mixtures by partial least squares and artificial neural networks

TRNKOVÁ, Libuše, Jana TOPINKOVÁ, Eladia Maria PENA-MÉNDEZ and Josef HAVEL. Spectrophotometric analysis of nucleic acid bases in binary and ternary mixtures by partial least squares and artificial neural networks. In 3rd International Symposium on Computer Applications and Chemometrics in Analytical Chemistry SCAC 2006. Veszprém: University of Veszprém, 2006, p. 7-7. ISBN 963-9696-01-3.

Basic information

• Original name: Spectrophotometric analysis of nucleic acid bases in binary and ternary mixtures by partial least squares and artificial neural networks
• Name in Czech: Spektrofotometrická analýza bazí nukleových kyselin v binární a ternární směsi pomocí PLS a ANN
• Authors: TRNKOVÁ, Libuše (203 Czech Republic, guarantor), Jana TOPINKOVÁ (203 Czech Republic), Eladia Maria PENA-MÉNDEZ (724 Spain) and Josef HAVEL (203 Czech Republic).
• Edition: Veszprém, 3rd International Symposium on Computer Applications and Chemometrics in Analytical Chemistry SCAC 2006, p. 7-7, 1 pp. 2006.
• Publisher: University of Veszprém

Other information

• Original language: English
• Type of outcome: Proceedings paper
• Field of Study: 10406 Analytical chemistry
• Country of publisher: Hungary
• Confidentiality degree: is not subject to a state or trade secret
• RIV identification code: RIV/00216224:14310/06:00019330
• Organization unit: Faculty of Science
• ISBN: 963-9696-01-3
• Keywords in English: artificial neural networks; partial least squares; adenine; cytosine; thymine; UV-Vis spectrophotometry
• Tags: adenine, artificial neural networks, cytosine, partial least squares, thymine, UV-Vis spectrophotometry

Abstract

The contribution shows a comparative study of the use of partial least squares (PLS) and artificial neural networks (ANNs) to analyze nucleic acid bases (adenine - A, cytosine - C, thymine -T) in mixtures by UV-Vis spectrophotometry. Multivariate calibration based on a suitable experimental design (ED) and soft modeling for the quantitative analysis of fully overlapped ultraviolet spectra of A+C binary and/or A+C+T ternary systems were employed. The optimal ANN architecture, enabling to model the system, was established by means of TRAJAN program. Using the multivariate statistical method SIMCA the linearity of the PLS model for dilute solutions containing two or three bases in acetate buffer (pH 4.7) was proved. A combination of the chemometric methods and derivative spectrophotometry was applied. The ability of ANN and PLS to model binary and ternary systems was evaluated on the basis of the root means square error for prediction (RMSEP) and the agreement factor (AF). For the determination of A, C, and T concentrations in binary and/or ternary mixtures, the relative standard deviation was less than 1 %. High predictive potentials of both chemometric methods have been demonstrated.

Abstract (in Czech)

Spektrofotometrická analýza bazí nukleových kyselin v binární a ternární směsi pomocí PLS a ANN

Links

• IAA100040602, research and development project: Name: Nové přístupy v elektrochemické analýze nukleových kyselin a oligonukleotidů zaměřené na ultrasensitivní mikrodetekci DNA a detekci DNA hybridizace.

Investor: Academy of Sciences of the Czech Republic, New approaches in electrochemical analysis of nucleic acids and oligonucleotides aimed at a ultrasensitive microdetection of DNA and DNA hybridization

• LC06035, research and development project: Name: Centrum biofyzikální chemie, bioelektrochemie a bioanalýzy. Nové nástroje pro genomiku, proteomiku a biomedicínu.

Investor: Ministry of Education, Youth and Sports of the CR, Centre of Biophysical Chemistry, Bioelectrochemistry and Bioanalysis. New Tools for Genomics, Proteomics and Biomedicine

• MSM0021622412, plan (intention): Name: Interakce mezi chemickými látkami, prostředím a biologickými systémy a jejich důsledky na globální, regionální a lokální úrovni (INCHEMBIOL) (Acronym: INCHEMBIOL)

Investor: Ministry of Education, Youth and Sports of the CR, Interactions among the chemicals, environment and biological systems and their consequences on the global, regional and local scales (INCHEMBIOL)