Laboratório de Quimiometria Teórica e
Aplicada Instituto de química - Universidade Estadual de Campinas |
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Programas LQTA-QSAR OPS-PLS Planilhas Validação QSAR modeling Optimized Bucketing |
Eventos CAC 2006 Minicurso |
161. Costa, M. C. A., Morgano, M. A., Ferreira, M. M. C., Milani, R. F. “Analysis of bee pollen constituents from different Brazilian regions: Quantification by NIR spectroscopy and PLS regression ”. LWT - Food Sci. Technol., 80, 76-83 (2017).
160. De Melo, E. B.; Martins, J. P. A.; Miranda, E. H.;Ferreira, M. M. C.;“ A best- comprehension about the toxicity of phenylsulfonyl carboxylates in Vibrio fischeri using quantitative structure activity/property relationship methods”. J. Hazard. Mat. (Print), 304, 233-241 (2016).159. Costa, M. C. A., Matallo, M. B., Ferreira, M. M. C., Queiroz, S. C. N., Almeida, S. B. D., Franco, D. A. S. “Brachiaria plantaginea as a potential (new) source of Shikimic acid. Quantification by NIR and PLS regression”. Planta Med. Lett., 3, 4, e81-e86 (2016). Supplementary Material.
158. Lopes,T.I.B.; Geloneze, B.; Pareja, J. C.; Calixto, A. R.; Ferreira, M. M.C.; Marsaioli, A. J. “ -Omics- Prospective Monitoring of Bariatric Surgery: Roux-En-Y Gastric Bypass Outcomes Using Mixed-Meal Tolerance Test and Time-Resolved 1 H NMR-Based Metabolomics ”. OMICS: Journal of Integrative Biology, 20, 415-423 (2016).
157. Lopes,T.I.B.; Geloneze, B.; Pareja, J. C.; Calixto, A. R.; Ferreira, M. M.C.; Marsaioli, A. J. “ Blood Metabolome Changes Before and After Bariatric Surgery: A 1 H NMR-Based Clinical Investigation.”. OMICS: Journal of Integrative Biology, 19, 150414133239000-327 (2015).
156. Rambo,
M. K. D.; Alves, A. R.; Garcia, W. T.; Ferreira, M. M. C.“ Multivariate
analysis of coconut residues By Near infrared
spectroscopy”.
Talanta
(Oxford), 138,
263-272
(2015).
155. Rambo,
M. K. D.; Ferreira,
M. M. C. “Determination of Cellulose
Crystallinity of Banana Residues Using Near
Infrared Spectroscopy and Multivariate Analysis”.
J. Braz. Chem. Soc.,
26, 1491-1499
(2015).
154. Rambo,
M. K. D.; Schmidt, F. L.;
Ferreira, M. M. C. “
Analysis
of the lignocellulosic components of biomass residues for
biorefinery opportunities”.
Talanta
(Oxford), 144,
696-703
(2015). 153. Rambo,
M. K. D.; Ferreira,
M. M. C.; Amorim, E.P. “
Multi-product calibration models
using
NIR spectroscopy ”.
Chemometrics
and Intelligent Laboratory Systems
(Print), 151,
108-114 (2015). 152. Martins,
J. A.
M., Ferreira, M.
M. C. “QSAR
modeling: um novo pacote
computacional open source para gerar e
validar modelos QSAR”. Quím.
Nova,
36,
4, 554-560 (2013).
151.
Sousa,
S. A. A., Magalhães, A., Ferreira, M. M. C. “Optimized
bucketing for NMR spectra: three case studies”. Chemometr.
Intell. Lab., 122, 93-102 (2013). Optimized
Bucketing
Algorithm in matlab code (opt_bucket.m).
150.
Muniz
Filho, R. C. D., Tauler, R., Ferreira, M. M. C. “Exploring in vivo violacein
biosynthesis by
application of
multivariate curve resolution on fused uv vis absorption, fluorescence,
and
liquid chromatography mass spectrometry data”.
Anal.
Bioanal.
Chem., 405, 1293-1302 (2013).
149.
Fresqui,
M. A. C., Ferreira, M. M. C., Trsic, M. “The
influence of R and S configurations of a series of amphetamine
derivatives on
quantitative structure activity relationship models”.
Anal. Chim. Acta, 759, 43-52 (2013).
148.
Cruz, A.
G., Cadena, R. S., Alvaro, M. B. V. B., Sant'ana, A. S., Oliveira, C.
A. F., Faria,
J. A. F., Bolini, H. M. A., Ferreira, M. M. C., “Assessing the use of different
chemometric
techniques to discriminate
low-fat and full-fat yogurts”.
LWT -
Food Sci. Technol., 50, 210-214 (2013).
147.
Cruz, A.
G., Cadena, R. S., Faria, J. A., Bolini, H. M. A., Muniz Filho, R. C.
D., Ferreira,
M. M. C., Deliza, R. “Parafac:
adjustment
for modeling consumer study covering probiotic and conventional yogurt”.
Food Res. Int., 45, 211-215 (2012).
146.
Barbosa,
E. G., Ferreira, M. M. C. “Digital
filters for molecular interaction field descriptors”.
Mol. Inform., 31, 75-84 (2012). Supplementary
Material.
145.
Ribeiro,
J. S., Augusto, F., Salva, T. J. G., Ferreira, M. M. C. “Prediction models for arabica
coffee beverage
quality based on aroma
analyses and chemometrics”. Talanta,
101, 253-260 (2012).
144.
Muniz
Filho, R. C. D., Volpe, P. L. O.,
Durán, N., Ferreira, M. M. C. “The
violacein biosynthesis monitored by multi-wavelength fluorescence
spectroscopy
and by the parafac method”. J.
Braz.
Chem. Soc., 23, 2054-2064 (2012).
143.
Barbosa
E. G., Pasqualoto K. F. M., Ferreira M. M C., Ferreira A. G., "The receptor-dependent LQTA-QSAR:
application
to a set of trypanothione reductase inhibitors".
J.
Comput. Aided Mol. Des., 26, 1055-1065 (2012).
142. Boffo
E. F., Tavares L. A., Tobias A. C. T., Ferreira M. M C., Ferreira A.
G., "Indentification of components of
Brazilian
honey by 1H NMR and classification of its
botanical origin
by chemometric methods". LWT - Food
Sci.
Technol., 49, 55-63 (2012).
141. de
Melo E.B., Ferreira
M. M. C., "Four-dimensional structure activity
relationship model to predict HIV-1 integrase strand transfer using
LQTA-QSAR methodology". J. Chem.
Inf. Model.,
52, 1722-1732 (2012). Supplementary
Material.
140.
Faria A.
V., Macedo F. C.
Jr., Marsaioli A. J., Ferreira M. M. C.,
Fendes F., "Classification
of brain
tumor extracts by high resolution 1H MRS using
partial
least squares
discriminant analysis", Braz.
J. Med. Biol. Res.,
44,
149-164 (2011).
139.
Souza S.
S., Cruz A. G., Walter E. H.
M., Faria
J. A. F.,
Celeghini R. M. S., Ferreira M. M. C., Granato D., Sant'Ana A. S., "Monitoring
the
authenticity of Brazilian
UHT milk: A chemometric approach". Food Chem., 124, 692-695 (2011).
138.
Ribeiro
J. S., Augusto F., Ferreira M.
M. C., Salva T. J. G., "Uso
de perfis cromatográficos de voláteis de cafés
arábicas torrados para a
diferenciação das amostras segundo o sabor, o aromat e a
qualidade
global da bebida" ["The use
of
chromatographic profiles from roasted arabica coffees to differentiate
saples according to cleanliness, flavour and overall quality of the
beverage"],
Quim.
Nova,
33, 1897-1904 (2010).
137. de Melo E. B., Martins J. P.
A., Jorge
T. C. M.,
Friozi M. C.,
Ferreira M. M. C., "Mutivariate
QSAR
study on the antimutagenic activity of flavonoids against 3-NFA on
Salmonella typhimurium TA98", Eur.
J. Med. Chem.,
45,
4562-4569 (2010).
136. Ribeiro J. S., Salva T. J.,
Ferreira M.
M. C., "CHEMOMETRIC
STUDIES FOR
QUALITY CONTROL
OF PROCESSED BRAZILIAN COFFEES USING DRIFTS", J. Food
Qual., 33, 212-227 (2010).
135. Kiralj R, Ferreira M. M. C., "Is
your QSAR/QSPR descriptor real or trash?", J.
Chemometr.,
24, 681-693
(2010).
134. Martins J. P. A., Teófilo R.
F.,
Ferreira M. M. C., "Computational
performance and
cross-validation error precision of five PLS algorithms using designed
and real data set", J.
Chemometr.,
24, 320-332
(2010).
133. Ribeiro J. S., Teófilo R. F.,
Augusto
F., Ferreira M. M. C.,
"Simultaneous
optimization of the
microextraction of coffee volatiles
using response surface methodology and principal component analysis",
Chemom.
Intell. Lab. Syst.,
102, 45-52 (2010).
132. Muniz Filho R. C. D., de
Souza S. A.
A., Pereira F. S., Ferreira M. M.
C., "Theoretical
Study of
Acid-Catalyzed Hydrolysis of Epoxides", J. Phys.
Chem. A, 114, 5187-5194 (2010).
131. Pasqualoto K. F. M., Ferreira
M. M. C.,
"Molecular
Modeling and
Receptor-Dependent
(RD) 3D-QSAR Approach to a Set of Antituberculosis Derivatives",
QSAR
Comb. Sci.,
28, 1455-1464 (2009).
130. Pedro A. M. K., Ferreira M.
M. C., "The Use of
Near-Infrared
Spectroscopy
and Chemometrics for Determining the Shelf-Life of Products", Appl.
Spectrosc., 63,
1308-1314 (2009).
129. de Melo E. B., Ferreira M. M.
C., "Nonequivalent
Effects
of
Diverse
LogP Algorithms in Three QSAR Studies", QSAR Comb. Sci.,
28,
1156-1165 (2009).
128. E. Boffo, L. A. Tavares, M.
M. C.
Ferreira, A. G. Ferreira, "Classification
of Brazilian vinegars according to their 1H
NMR spectra by pattern recognition analysis", LWT-Food Sci.
Technol.,
42,
1455-1460 (2009).
127. Martins J. P., Barbosa E. G.,
Pasqualoto K. F. M., Ferreira M. M.
C.,
"LQTA-QSAR:
A New 4D-QSAR Methodology",
J. Chem.
Inf. Mod., 49,
1428-1436
(2009).
126. de Melo E. B., Ferreira M. M.
C., "Multivariate
QSAR study
of
4,5-dihydroxypyrimidine
carboxamides as HIV-1 integrase inhibitors",
Eur. J. Med.
Chem.,
44,
3577-3583 (2009).
125. Kiralj R., Ferreira M. M. C.,
"Basic
Validation
Procedures for
Regression
Models in QSAR and QSPR Studies: Theory and Applications",
J. Braz.
Chem. Soc., 20,
770-787 (2009).
124. Hernández N., Kiralj R.,
Ferreira M. M.
C., Talavera I.,
"Critical
comparative analysis, validation and interpretation of SVM and PLS
regression
models in a QSAR study of HIV-1 protease inhibitors",
Chemometr.
Intell. Lab. Syst.,
98,
65-77 (2009).
123. Monteiro M. R., Ambrozin A.
R. P., Lio
L. M., Boffo E. F., Tavares
L.
A., Ferreira M. M. C., Ferreira A. G., "Study of
Brazilian
Gasoline
Quality Using Hydrogen Nuclear Magnetic Resonance (1H
NMR)
Spectroscopy
and Chemometrics", Energ. Fuel., 23,
272–279
(2009).
122. de Castro F. P., Cunha T. M.,
Ogliari
P. J., Teófilo R. F.,
Ferreira
M. M. C., Prudêncio E. S., "Influence of
different
content of
cheese whey and oligofructose on the properties of fermented lactic
beverages:
Study using response surface methodology",LWT-Food Sci.
Technol.,
42,
993-997 (2009).
121. Ribeiro J. S., Augusto, Salva
T. J. G.,
Thomaziello
R. A.,
Ferreira
M. M. C., "Prediction
of sensory
properties of Brazilian Arabica
roasted
coffees by headspace solid phase microextraction-gas chromatography and
partial least squares".
Anal. Chim.
Acta, 634,
172-179 (2009).
120. Kleimann E., de Simas K. N.,
Amante E.
R., Prudêncio E. S.,
Teófilo
R. F., Ferreira M. M. C., Amboni R. D. M. C., "Optimisation
of
pectin
acid extraction from passion fruit peel (Passiflora edulis flavicarpa)
using response surface methodology", Int. J. Food Sci.
Tech.,
44,
476-483 (2009).
119. Hernández N., Talavera I.,
Biscay R.
I., Porro D., Ferreira
M.
M. C., "Support
Vector
Regression for Functional Data in
Multivariate
Calibration Problems", Anal. Chim. Acta, 642,
110-116
(2009).
118. Teófilo R. F., Martins J. P.,
Ferreira
M. M. C., "Sorting
variables by using informative vectors as a strategy for feature
selection
in multivariate regression",
J. Chemometr., 23,
32-48
(2009).
117. Hernández N., Talavera I.,
Dago A.,
Biscay R. J., Ferreira M.
M. C., Porro D., "Relevance
vector
machines for multivariate
calibration
purposes",
J. Chemometr., 22,
686-694 (2008).
116. Teófilo R. F., Kiralj R.,
Ceraglioli H.
J., Peterlevitz A.
C.,
Baranauskas V., Kubota L. T., Ferreira M. M. C., "QSPR study of
passivation
by phenolic compounds at platinum and boron-doped diamond electrodes",
J.
Electrochem. Soc.,
155, D640-D650 (2008).
115. Daolio C., Beltrame F. L.,
Ferreira A.
G., Cass. Q. B., Cortez D. A.
G., Ferreira M. M. C., "Classificaiton
of
Commercial Catuaba
Samples
by NMR, HPLC and Chemometrics", Phytochem. Anal., 19,
218-228 (2008).
114. Pinheiro E. R., Silva I. M.
D. A.,
Gonzaga L. V., Amante E. R.,
Teófilo
R. F., Ferreira M. M. C., Amboni R. D. M. C., "Optimization
of
exctraction
of high-ester pectin from passion fruit peel (Passiflora edulis
flavicarpa)
with citric acid by using response surface methodology", Bioresour.
Technol., 99,
5561-5566 (2008).
113. Kiralj R., Ferreira M. M. C.,
"Simple
Quantitative
Structure-Property
Relationship (QSPR) Modeling of 17O
Carbonyl
Chemical Shifts in Substituted Benzaldehydes Compared to DFT
and
Empirical Approaches", J. Phys. Chem. A, 112,
6134-6149
(2008).
112. Kiralj R., Ferreira M. M. C.,
"A Priori
Descriptors in
QSAR: a
Case
of Gram-Negative Bacterial Multidru Resistance to b-Lactams",
Croat.
Chem. Acta, 81,
579-592 (2008).
111. Bruni A. T., Ferreira M. M.
C., "Theoretical
Study of
Omeprazole
Behavior: Racemization Barrier and Decomposition Reaction", Int.
J. Quant. Chem.,
108, 1097-1106 (2008).
110. Morgano M. A., Faria C. G.,
Ferrão M.
F., Bragagnolo N.,
Ferreira M. M. C., "Determinação
de umidade em café cru usando espectroscopia NIR e
regressão
multivariada"
["Determination
of moisture in raw coffee by NIR
spectroscopy
and multivariate regression"]. Ciênc. Tecnol. Aliment.,
28,
12-17 (2008).
109. Ribeiro F. L. A., Ferreira M.
M. C.,
Morano S. C., Silva L. R.,
Schneider
R. P., "Planilha de validação: uma nova
ferramenta para estimar figuras de mérito na validação de métodos
analíticos univariados" ["Validation
sreadsheet:
a new tool for estimating the analytical figures of merit for the
validation of univariate methods"], Quim. Nova, 31,
164-171 (2008).
108. Kiralj R., Ferreira M. M. C.,
"Chemometric
analysis of
the
multidrug
resistance in strains of Penicillium digitatum", SAR QSAR
Environ.
Res., 19,
55-70 (2008).
107. Pereira M. S. C., Kiralj R.,
Ferreira
M. M. C., "Theoretical
study
of radical and neutral intermediates of artemisinin decomposition",
J.
Chem. Inf. Mod.,
48,
85-98, (2008).
106. Kiralj R., Ferreira M. M. C.,
"Comparative
chemometric
and
QSAR/SAR
study of structurally unrelated substrates of a MATE efflux pump VmrA
from
V. parahaemolyticus: prediction of multidrug resistance", QSAR
Comb.
Sci., 27,
314-329 (2008).
105. Kiralj R., Ferreira M. M. C.,
"Extensive
chemometric
investigations
of the multidrug resistance in strains of the phytopathogenic fungus
Penicillium
digitatum",
QSAR Comb.
Sci., 27,
289-301 (2008).
104. Henrique C. M., Teófilo R.
F., Sabino
L., Ferreira M. M. C.,
Cereda M. P., "Classification
of
Cassava Starch Films by
Physicochemical
Properties and Water Vapor Permeability Quantification by FTIR and PLS",
J.
Food Sci., 72,
E184-E189 (2007).
103. Kiralj R., Ferreira M. M. C.,
Donate P.
M., Silva R., Albuquerque
S.,
"Conformational
Study
of (8a,8'b)-bis(Substituted
Phenyl)-Lignano-9,9'-Lactones by Means of Combined Computational,
Database
Mining, NMR and Chemometric Approach", J. Phys. Chem. A, 111,
6316-6333 (2007).
102. Crispino C. C., Fernandes K.
G.,
Kamogawa M. Y., Nóbrega J.
A.,
Nogueira A. R. A., Ferreira M. M. C."Multivariate
Classification of
Cigarettes According to Their Elemental Content Determination by
Inductively
Coupled Plasma Optical Emission Spectroscopy", Anal. Sci., 23,
435-438 (2007).
101. Pasqualoto K. F. M., Teófilo
R. F.,
Guterres M., Pereira F.
S.,
Ferreira M. M. C., "A
study of
physicochemical and biopharmaceutical
properties of Amoxicillin tablets using full factorial design and PCA
biplot",
Anal.
Chim. Acta, 595, 216-220 (2007).
100. Buydens L., Ferreira M. M.
C., Rutan
S., "Editorial", Anal.
Chim. Acta,
595, 1-2 (2007).
99. Pedro A. M. K., Ferreira M.
M. C., "Simultaneously
Calibrating
Solids,
Sugars and Acidity of Tomato Products Using PLS2 and NIR Spectroscopy",Anal.
Chim. Acta, 595, 221-227 (2007).
98. Teófilo R. F., Ceragioli H.
J.,
Peterlevit A. C., Da Silva L.
M., Damos F. S., Ferreira M. M. C., Baranauskas V., Kubota L. R., "Improvement
of the electrochemical properties of "as-grown" boron-doped
polycrystalline
diamond electrodes deposited on tungsten wires using ethanol", J.
Solid State Electrochem.,
11,
1449-1457 (2007).
97.
Bustamante I. T., Mata
F. S., González N. H., Gazapo R. G.,
Palau
J., Ferreira M. M. C., "Application
of
chemometric tools for
automatic
classification and profile extraction of DNA samples in forensic tasks",
Anal.
Chim. Acta, 595, 43-50 (2007).
96. Alcantara G. B., Honda N. K.,
Ferreira
M. M. C., Ferreira A. G., "Chemometric
analysis applied in 1H HR-MAS NMR and FT-IR
data for
chemotaxonomic
distinction of intact lichen samples", Anal. Chim. Acta, 595,
3-8 (2007).
95. Morgano M. A., de Faria C.
G., Ferrão
M. F., Ferreira M. M.
C.,
"Determinação
de
açúcar total em café cru por espectroscopia no infravermelhor próximo e
regressão por mínimos quadrados parciais" ["Determination of total sugar
in raw
coffee using near infrared spectroscopy and PLS regression"],
Quim.
Nova, 30,
346-350 (2007).
94. Costa M. S., Kiralj R.,
Ferreira M. M.
C., "Estudo
Teórico
da Interação Existente Entre a Artemisinina e Heme".
["Theoretical
Study of
Interactions Between Heme and Artemisinin"]
Quim.
Nova, 30,
25-31 (2007).
93. Correia P. R. M., Ferreira M.
M. C., "Reconhecimento
de padrões por métodos não supervisionados: Explorando procedimentos
quimiométricos para o tratamento de dados analíticos" ["Non-supervised pattern
recognition
methods: Exploring chemometrical procedures for evaluating analytical
data", Quim. Nova,
30,
481-487 (2007).
92. de Oliveira A. P., Gomes Neto
J. A.,
Ferreira M. M. C., "Uso da
análise
exploratória de dados na avaliação de
modificadores
químicos para determinação direta e
simultânea
de metais em álcool combustível por GFAAS",
Eclet.
Quim., 31,
7-12 (2006).
91. Pedro A. M. K., Ferreira M.
M. C., "Multivariate
Accelerated
Shelf-Life
Testing: a Novel Approach for Determining the Shelf-Life of Foods",
J.
Chemometr., 20,
76-83 (2006).
90. Kiralj R, Ferreira M. M. C., "The
Past, Present and
Future of
Chemometrics
Worldwide: Some Etymological, Linguistic and Bibliometric Investigations",
J.
Chemometr., 20,
247-272 (2006).
89. Melo E. B., Bruni A. T.,
Ferreira M. M.
C., "Inibidores da
HIV-integrase:
potencial abordagem farmacológica para o tratamento da AIDS".
["HIV-integrase
inhibitors:
pharmacological possibilities in
treatment
of AIDS"] Quim. Nova, 29,
555-562 (2006).
88. Pasqualoto K. F. M., Ferreira
M. M. C.,
Santos-Filho O. A.,
Hopfinger
A. J., "Molecular
dynamics
simulations of a set of isoniazid
derivatives
bound to InhA, the enoyl-acp reductase from M. tuberculosis". Int.
J. Quant. Chem.,
106, 2689-2699 (2006).
87. Pasqualoto K. F. M., Ferreira
M. M. C.,
Santos-Filho O. A.,
Hopfinger
A. J., "Application Of
A
Receptor Pruning Methodology To The
Enoyl-ACR
Reductase From Escherichia coli (FabI)". QSAR Comb. Sci., 25,
629-636 (2006).
86. Kiralj R., Ferreira M. M. C.,
"Molecular
Graphics
Approach to
Bacterial
AcrB Protein – b-Lactam
Antibiotic
Molecular
Recognition in Drug Efflux Mechanism", J. Mol. Graph. Mod.,
25,
126-145 (2006).
85. Teófilo R. F., Ferreira, M.
M. C. "QUIMIOMETRIA
II: PLANILHAS ELETRÔNICAS PARA CÁLCULOS DE PLANEJAMENTOS
EXPERIMENTAIS,
UM TUTORIAL"
["CHEMOMETRICS
II: ELECTRONIC
SPREADSHEETS FOR
EXPERIMENTAL
DESIGN CALCULATIONS, A TUTORIAL"].
Quim. Nova, 29,
338-350
(2006).
84. Fardim P., Ferreira M. M. C.,
Durán N.,
"Determination
of
Mechanical and Optical Properties of Eucalyptus Kraft Pulp by NIR
Spectrometry
and Multivariate Calibration",
J. Wood
Chem. Technol.,
25,
267-279 (2005).
83. Contreras J. G., Ferreira M.
M. C.,
Hurtado S. M., Gerli L.,
Castillo
R., "THEORETICAL AND
CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES",
J.
Chil. Chem. Soc.,
50,
731-737 (2005).
82. Fernandes A. P., Santos M.
C., Lemos S.
G., Ferreira M. M. C.,
Nogueira
A. R. A., Nóbrega J. A., "Pattern
recognition
applied to
mineral
characterization of Brazilian coffees and sugar-cane spirits", Spectrochim.
Acta B, 60,
717-724 (2005).
81. Coltro W. K. T,
Ferreira M. M.
C., Macedo F. A. F., Oliveira
C.
O., Visentainer J. V., Souza N. E., Matsushita M., "Correlation of
animal
diet and fatty acid content in young goat meat by gas chromatography
and
chemometrics",
Meat Sci., 71,
358-363 (2005).
80. Kiralj R., Ferreira M. M. C.,
"Chemometric
and
Molecular
Modeling
Study of 1H-Indole-3-acetic Acid Derivatives with Auxin Activity",
Croat.
Chem. Acta, 78,
541-549 (2005).
79. Ribeiro F. A. L., Ferreira M.
M. C., "ANÁLISE
DE COMPONENTES PRINCIPAIS COMO FERRAMENTA PARA A
INVESTIGAÇÃO
DE CONTAMINAÇÃO AMBIENTAL: UM ESTUDO DE CASO" ["PRINCIPAL
COMPONENT ANALYSIS AS A TOOL FOR INVESTIGATION OF ENVIRONMENTAL
CONTAMINATION:
A CASE STUDY"],
Tecno-lóg.,
9, 35-57 (2005).
78. Morgano M. A., de Faria C.
G.,
Ferrão M. F., Bragagnolo
N., Ferreira M. M. C., "DETERMINAÇÃO
DE
PROTEÍNA
EM CAFÉ CRU POR ESPECTROSCOPIA NIR E REGRESSÃO PLS" ["DETERMINATION
OF PROTEIN IN RAW COFFEE BY NIR SPECTROSCOPY AND REGRESSION PLS."],
Ciênc.
Tecnol. Aliment.,
25,
25-31 (2005).
77. Moreira A. B., Dias I. L. T.,
Neto G.
O., Zagatto E. A. G., Ferreira
M. M. C., Kubota L. T., "Solid-phase
spectrofluorimetric
determination
of acetylsalicylic acid and caffeine in pharmaceutical preparations
using
partial least-squares multivariate calibration", Talanta, 67,
65-69 (2005).
76. Pedro A. M. K., Ferreira M.
M. C., "Non-Destructive
Determination
of Solids and Carotenoids in Tomato Products by Near Infrared
Spectroscopy
and Multivariate Calibration",
Anal. Chem., 77,
2505-2511
(2005).
75. Ribeiro F. A. L., Ferreira M.
M. C., "QSAR model of
the
phototoxicity
of polycyclic aromatic hydrocarbons", J. Mol. Struct.-Theochem,
719,
191-200 (2005).
74. Coscione A. R., Moniz A. C.,
Pérez D.
V., Ferreira M. M. C.,
Camargo O. A., “Chemical
and
electrochemical properties of an
Oxisol–Ultisol
transition in the state of São Paulo, Brazil”, Geoderma,
126,
375-388 (2005).
73. Ferreira M. M. C., "9th
International
conference on chemometrics
in analytical chemistry (CAC-2004), Lisbon, Portugal, 20-23 September
2004",
J.
Chemometr., 18,
385-386 (2004).
72. Gurden S. P., Monteiro V. F.,
Longo E.,
Ferreira, M. M. C., “Quantitative
analysis and classification of AFM images of human hair”, J.
Microsc.,
215,
13-23 (2004)
71. Ferreira M. M. C., Kiralj R.,
“QSAR
study of b-lactam
antibiotic efflux by the bacterial multidrug resistance pump AcrB”,
J.
Chemometr., 18,
242-252 (2004).
70. Cardoso D. R.,
Andrade-Sobrinho L. G.,
Leite-Neto A. F., Reche R.
V.,
Isique W. D., Ferreira M. M. C., Lima-Neto B. S., Franco D. W., “Comparison
between Cachaça and Rum using Pattern Recognition Methods”,
J.
Agric. Food Chem.,
52,
3429-3433 (2004).
69. Gutteres M. V., Volpe P. O.
L.,
Ferreira M. M. C., “Multiway
Calibration
for Creatinine Determination in Human Serum Using the Jaffé
Reaction”,
Appl.
Spectrosc., Appl. Spectrosc., 58,
54-60 (2004).
68. Ferrão M. F., Furtado J. C.,
Neumann L.
G., Konzen P. H. A.,
Morgano M. A., Bragagnolo N., Ferreira M. M. C., “TÉCNICA
NÃO DESTRUTIVA DE ANÁLISE DE TANINO EM CAFÉ
EMPREGANDO
ESPECTROSCOPIA NO INFRAVERMELHO E ALGORITMO GENÉTICO”, Tecno-lóg.,
7
(2003)
9-26.
67. Pinheiro J. C., Kiralj R.,
Ferreira M.
M. C., Romero O. A. S., “Artemisinin
Derivatives with Antimalarial Activity against Plasmodium falciparum
Designed
with the aid of Quantum Chemical and Partial Least Squares Methods”,
QSAR
Comb. Sci., 22,
830-842 (2003).
66. Souza, J. Jr., Santos R. H.
A.,
Ferreira M. M. C., Molfetta F. A.,
Camargo
A. J., Honório K. M., da Silva A. B. F., “A
quantum
chemical
and statistical study of flavonoid compounds (flavones) with anti-HIV
activity”,
Eur.
J. Med. Chem.,
38, 929-938 (2003).
65. Ribeiro F. A. L., Ferreira M.
M. C., “QSPR models of
boiling
point,
octanol-water partition coefficient and retention time index of
polycyclic
aromatic hydrocarbons”. Theochem-J. Mol. Struct., 663,
109-126 (2003).
64. Freire R. S., Ferreira M. M.
C., Duran
N., Kubota L. T., “Dual
amperometric
biosensor device for analysis of binary mixtures of phenols by
multivariate
calibration using partial least squares”, Anal.
Chim. Acta,
485,
263-269 (2003).
63. Kiralj R., Ferreira M. M.
C.,
[“DUŽINA
HEMIJSKE VEZE U
BENZENOIDNIM UGLJOVODONICIMA”][“BOND
LENGTH PREDICTION FOR BENZENOID HYDROCARBONS”],
Chem. Rev.
(Hem.
Pregled),
44, 82-88 (2003).
62. Morgano M. A., Moriya C.,
Ferreira M.
M. C., “DETERMINAÇÃO
QUANTITATIVA DO TEOR DE SACAROSE EM AÇÚCAR CRISTAL POR
ESPECTROSCOPIA
FT-IR/ATR E REGRESSÃO MULTIVARIADA”. [“QUANTITATIVE
DETERMINATION
OF SUCROSE IN GRANULATED SUGAR BY FT-IR/ATR SPECTROSCOPY AND
MULTIVARIATE
CALIBRATION”]
Braz. J.
Food. Technol.,
6,
77-83 (2003).
61. Gurden S. P., Lage E. M., de
Faria C.
G., Joekes I., Ferreira M. M.
C.,
“Analysis of
video images
from a gas-liquid transfer experiment:
a comparison of PCA and PARAFAC for multivariate image analysis”. J.
Chemometr.,
17, 400-412 (2003).
60. Kiralj R., Ferreira M. M. C.,
“Combined
Computational
and
Chemometric
Study of 1H-Indole-3-Acetic Acid”. Int. J. Quant. Chem., 95,
237-251 (2003).
59. Custodio A. R., Ferreira M.
M. C.,
Negri G., Salatino A.,“Clustering
of Comb and Propolis Waxes Based on the Distribution of Aliphatic
Constituents”.
J.
Braz. Chem. Soc.,
14,
354-357 (2003).
58. Kiralj R., Ferreira M. M. C.,
“On
heteroaromaticity
of
nucleobases.
Bond lengths as multidimensional phenomena”.
J. Chem.
Inf. Comput.
Sci., 43,
787 - 809 (2003).
57. Kiralj R., Y. Takahata,
Ferreira M. M.
C., “QSAR of
Progestogens:
Use of a Priori and Computed Molecular Descriptors and Molecular
Graphics”.
QSAR
Comb. Sci., 22,
430-448 (2003).
56. Kiralj R., Ferreira M. M. C.,
“A priori
molecular
descriptors in
QSAR: a case of HIV-1 protease inhibitors. II. Molecular graphics and
modeling”.J.
Mol. Graph. Mod.,
21,
499-515 (2003).
55. Kiralj R., Ferreira M. M. C. ,“Molecular
Graphics-Structural and
Molecular Graphics Descriptors in a QSAR Study of
17-a-Acetoxyprogesterones”.
J.
Braz. Chem. Soc.,
14, 20-26 (2003).
54. Cirino L. R., Ferreira M. M.
C., “Estudo
do Coeficiente
de
Partição
Octanol-Água de Bifenilas Policloradas (PCBs) Utilizando
Parâmetros
Topológicos”.
[“A Study of
Octanol-Water Partition
Coefficient
of Polichlorinated Biphenyls (PCBs) Using Topological Parameters”]
Quím.
Nova, 26,
312-318 (2003).
53. Kiralj R., Ferreira M. M. C.,
“A priori
molecular
descriptors in
QSAR: a case of HIV-1 protease inhibitors. I. The Chemometric approach”.
J.
Mol. Graph. Mod.,
21,
435-448 (2003).
52. Silva F. V., Kamogawa M. Y.,
Ferreira
M. M. C., Nobrega J. A.,
Nogueira
A. R. A., “Discriminação
geográfica de
águas
minerais do Estado de São Paulo através da análise
exploratória”. [“Geographical discrimination of
mineral
waters
from São Paulo state through exploratory analysis”]Eclet.
Quim., 27 Sp. Iss. SI, 91-102 (2002).
51. Ferreira E. C., Rodrigues S.
H. B. G.,
Ferreira M. M. C., Nobrega J.
A., Nogueira A. R. A., “Análise
exploratória
dos
teores
de constituintes inorgânicos em sucos e refrigerantes de uva”.
[“Exploratory
analysis of inorganic constitution contents in grape juices and soft
drinks”]
Eclet.
Quim.,
27 Sp. Iss.
SI, 77-90
(2002).
50. Ferreira M. M. C., “Multivariate
QSAR”.
J. Braz.
Chem.
Soc.,
13,
742-753 (2002).
49. Parreira T. F., Ferreira, M.
M. C.,
Sales H. J. S., de Almeida W.
B.,
“Quantitative
Determination of Epoxidized Soybean Oil Using Near Infrared
Spectroscopy
and Multivariate Calibration”.
Appl.
Spectrosc., 56,
1607-1614 (2002).
48. Freitas M. P., Tormena C. F.,
Luízar
C., Ferreira M. M. C.,
Rittner
R., “Substituent
interactions
in trans-2-substituted
methoxycyclohexanes:
an explanation to the conformational behaviour in a chemometric and
theoretical
view”.
Theochem-J.
Mol. Struct., 618,
219-224 (2002).
47. Bruni A. T., Ferreira M. M.
C., “Omeprazole
and
analogue
compounds:
a QSAR study of activity against Helicobacter pylori using theoretical
descriptors”.
J. Chemometr., 16,
510-520 (2002).
46. dos Reis M. M., Ferreira M.
M. C., “PARAFAC with
splines: a
case
study”.
J. Chemometr., 16,
444-450 (2002).
45. dos Reis M. M.,
Ferreira M. M.
C., Sarmento S. B. S., “A
multi-way
analysis of starch cassava properties”, Chemometr. Intell. Lab.
Syst.,
64 123-135 (2002).
44. Fardim P., Ferreira M. M. C.,
Durán N.,
“MULTIVARIATE
CALIBRATION
FOR QUANTITATIVE ANALYSIS OF EUCALYPT KRAFT PULP BY NIR SPECTROMETRY”.
J.
Wood Chem. Tech.,
22,
67-81 (2002).
43. Boscolo M., Franco D. W.,
Andrade-Sobrinho L. G., Lima-Neto B. S.,
Ferreira,
M. M. C., “Spectrophotometric
Determination of Caramel Content in
Spirits
Aged in Oak Casks”. J. AOAC Int., 85,
744-750
(2002).
42. Ferreira M. M. C., Montanari
C., Gáudio
A. G., “SELEÇÃO
DE VARIÁVEIS EM QSAR”.["VARIABLE SELECTION IN QSAR"]
Quím.
Nova, 25,
439-448 (2002).
41. Kiralj R., Ferreira M. M. C.,
“Predicting
Bond
Lengths in Planar
Benzenoid Polycyclic Aromatic Hydrocarbons: A Chemometrics Approach”.
J.
Chem. Inf. Comput. Sci.,
42,
508-523 (2002).
40. Bruni A. T., Leite V. B. P.,
Ferreira
M. M. C., “Conformational
Analysis:
A New Approach by Means of Chemometrics”. J.Comput.
Chem.,
23,
222-236 (2002).
39. Antunes A. M., Ferreira M. M.
C.,
Volpe. P. L. O., “A
chemometric
study of aminoacid transport through liquid membranes using UV-vis
spectroscopy”.J.
Chemometr., 16,
111-116, (2002).
38. Vendrame R., Ferreira M. M.
C., Collins
C. H., Takahata Y., “Structure-activity
relationships (SAR) of contraceptive progestogens studied with four
different
methods using calculated physicochemical parameters”. J. Mol.
Graph.
Mod., 20,
345-358 (2002).
37. Kasheres, C., Negri, G.,
Ferreira, M.
M. C., Sabino, L. C. “Principal
Component Analysis on the effect of nucleophiles on the reactivity of
a-acylenaminoketones”.
J.
Chem. Soc.-Perkin Trans. 2,
2237-2243 (2001).
36. Pinheiro J. C., Ferreira, M.
M. C.,
Romero, O. A. S. “Antimalarial
activity of dihydroartemisinin derivatives against P. falciparum
resistant
to mefloquine: a quantum chemical and multivariate study”. Theochem-J.
Mol. Struct.,
572, 35-44 (2001).
35. Alves C. N., Pinheiro J. C.,
Camargo A.
J., Ferreira M. M. C.,
Romero
R. A. F., da Silva, A. B. F., “A multiple
linear
regression and
partial
least squares study study of flavonoid compounds with anti-HIV activity”.
Theochem-J.
Mol. Struct.,
541, 81-88 (2001).
34. dos Reis M. M., Biloti D. N.,
Ferreira,
M. M. C., Pessine, F. B. T.,
Teixeira, G. M., “PARAFAC for
Spectral
Curve Resolution: A Case
Study
Using Total Luminescence in Human Dental Tartar”. Appl.
Spectrosc.,
55,
847-851 (2001).
33. Ferreira M. M. C., “Polycyclic
aromatic
hydrocarbons: a QSPR study”.
Chemosphere,
44,
125-146 (2001).
32. dos Reis M. M., Gurden S. P.,
Smilde A.
K., Ferreira M. M. C., “Calibration
and detailed analysis of second-order flow injection analysis data with
rank overlap”.
Anal. Chim.
Acta, 422, 21-36 (2000).
31. Ferreira M. M. C., Morgano M.
A., de
Queiroz S. C. D., Mantovani D.
M. B., “Relationships
of the
mineral and fatty acid contents in
processed
turkey meat products”. Food Chem., 69,
259-265
(2000).
30. Alves C. N., Pinheiro J. C.,
Camargo A.
J., Ferreira M. M. C., da
Silva
A. B. F., “A structure
activity
relationship study of
HEPT-analog
compounds with anti-HIV activity”. Theochem-J. Mol. Struct.,
530,
39-47 (2000).
29. Marcucci M. C., Ferreres F.,
Custodio
A. R., Ferreira M. M. C.,
Bankova
V. S., Garcia-Viguera C., Bretz W. A. “Evaluation of
Phenolic
Compounds
in Brazilian Propolis from Different Geographic Regions”. Z.
Naturforsch,
55C,
76-81 (2000).
28. Antunes A. M., Melgo M. S.,
Ferreira M.
M. C., Volpe P. L. O., “KINETIC
STUDY OF THE SIMULTANEOUS TRANSPORT OF AMINO ACIDS THROUGH HYDROPHOBIC
LIQUID MEMBRANES USING AEROSOL OT WITH APPLICATION OF MULTIVARIATE
CALIBRATION”.
Atual.
Fís.-Quím. Org., 277-289
(1999).
27. Morgano, M. A., Queiroz, S.
C. N.,
Ferreira, M. M. C.,“
Determinação
dos teores de minerais em sucos de frutas por espectrometria de
emissão
ótica em plasma indutivamente acoplado (ICP-OES)”. [Minerals
determination in juices by inductively coupled plasma optical emission
spectrometry] Ci.
Tecnol.
Aliment., 19,
344-348 (1999).
26. Sanchez E. M. S., Ferreira M.
M. C.,
Felisberti M. I., “Avaliação
da Degradação Térmica e Fotooxidativa do ABS
Automotivo”.
[“A Study of
the Thermal and
Photooxidative Degradation of Motorcar
ABS”]
Polímeros, 9,
116-122, (1999).
25. Sarmento S. B. S., dos Reis
M. M.,
Ferreira, M. M. C., Cereda, M.
P.,
Penteado M. V. C., dos Anjos C. B.,
“Análise
Quimiométrica
de Propriedades Físicas, Fisico-químicas e Funcionais de
Féculas de Mandioca”. [“Physical, Physicochemical and
Functional
Properties of Cassava Starch Chemometric Analysis”]
Braz. J.
Food.
Technol., 2,
131-137 (1999).
24. Morgano, M. A., Queiroz, S.
C. N.,
Ferreira, M. M. C., “Aplicação
da Análise Exploratória na Diferenciação de
Vegetais”.
[“Application
of Exploratory Analysis to
the
Differentiation
of Vegetables”]
Braz. J.
Food Technol.,
2,
73-79 (1999).
23. Ferreira M. M. C., Antunes A.
M., Melo
M. S., Volpe P. L. O., “Quimiometria
I: Calibração Multivariada, um Tutorial”.
[Chemometrics
I: Multivariate Calibration, an Tutorial] Quím. Nova, 22,
724-731 (1999).
22. Biloti B. N., dos Reis M. M.,
Ferreira
M. M. C., Pessine F. B. T., “Photochemical
behavior under UVA radiation of b-cyclodextrin
included ParsolÒ1789
with a chemometric approach”.
J. Mol.
Struct., 481,
557-561
(1999).
21. Antunes A. M., Ferreira M. M.
C., Melgo
M. S., Volpe. P. L. O., “Potassium
transport trough liquid membranes using spectral and chemometric
methods”.
J.
Mol. Struct.,
481, 563-567 (1999).
20. Ferreira M. M. C., Faria C.
G.,
Paes E. T., “Oceanographic
characterization of northern São Paulo Coast: a chemometric study”.
Chemometr.
Intell. Lab. Syst.,
47,
289-297 (1999).
19. dos Reis M. M., Ferreira M.
M.C., “Separação dos espectros
simulados e de
luminescência total
através do método generalizado de anulação do posto (gram)”. [curve resolution of
simulated and
total
luminescence spectra by generalized rank annihilation method
18. Ferreira M. M. C., Ferreira
W. C. Jr.,
Lino A. C., Porto M. E. G., “Uncovering
Oscillations, Complexity and Chaos in Chemical Kinetics Using
Mathematica.”J.
Chem Educ., 76,
861-866 (1999).
17. Benar P., Mandelli D.,
Gonçalves A. R.
C., Ferreria M. M. C.,
Schuchardt U., “Principal
component analysis on the hydroxymethylation of
sugarcane
lignin: a
time-depending study by
16. Subramanian S., Ferreira M.
M. C.,
Trsic M., “A
Structure -
Activity
Relationship Study of Lapachol and Some Derivatives of 1,4 -
Naphthoquinone
Against Carcinosarcoma Walker 256”. Struct. Chem., 9,
47-57 (1998).
15. Ferreira M. M. C., Ferreira
W. C. Jr.,
Kowalski B. R., “Rank
determination and analysis of non-linear processes by global
linearizing
transformation
14. Ferreira M. M. C., Brandes M.
L.,
Ferreira I. M. C., Booksh K. S.,
Dolowy,
W. C., Gouterman, M., Kowalski, B. R., “Chemometric
Study of
the
Fluorescence
of Dental Calculus by Trilinear Decomposition”.
Appl.
Spectrosc.,
49,
1317-1325 (1995).
13. Ferreira M. M. C., Porto M.
E. G., “Uma
Química
Quântica
Visual: Unindo o Útil ao Agradável”. [“Visual
Quantum
Chemistry: Putting together Useful and Pleasant”] Quím.
Nova,
16, 589-595,
(1993).
12. Ferreira M. M. C., “Population
Analysis
from Atomic Polar Tensors?”.
J.
Mol. Struct.,
294, 75-78 (1993).
11. Ferreira M. M. C., “Ab-initio
Atomic
Charges from Atomic Polar
Tensors”.
J.
Mol. Struct.,
266, 223-228 (1992).
10. Ferreira M. M. C.,
Suto E., “Atomic
polar tensor
transferability
and atomic charges in the fluoromethane series”. J. Phys.Chem.,96,
8844-8849 (1992).
9. Suto E., Ferreira M. M. C.,
Bruns R.
E., “Principal
Component
Analysis
of Dipole Moment Derivative Signs of Chloroform”. J. Comput.
Chem.,
12,
885-890 (1991).
8. Ferreira M. M. C., “Interpretation
of infrared intensities based on the atomic polar tensor partition. the
roh
molecules
(R=H, CH3,
NH2 OH, F)”, J. Mol. Struct.,
218,
285-289 (1990).
7. Ferreira M. M. C., “Partition
of the
Dipole Moment and Atomic
Polar
Tensor: The Water Molecule”.
J. Phys.
Chem., 94,
3220-3223
(1990).
6. Ferreira M. M. C., Neto B.
B., Bruns R.
E., “Dipole
Moment
Derivative
Signs, Polar Tensors and Vibrational Intensities of C2F6”.
J.
Phys. Chem.,
93,
2957-2959 (1989).
5. Neto B. B., Ferreira M. M.
C.,
Scarminio I. S., Bruns R. E., “An
Exploratory Analysis of Experimental Polar Tensor Data”. J.
Phys.
Chem.,
93, 1728-1733 (1989).
4. Ferreira M. M. C.,
Bassi A. B. M.
S., “The
polar tensors,
effective
charges and separation ratios of overlapped bands in methanes”. Spectrochim.
Acta, A43, 1287-1292 (1987).
3. Ramos M. N.,
Ferreira, M. M. C., “Infrared
intensities
of
diacethylene
and acidity of acetilenic hydrogens”. Spectrochim. Acta, A43,
345-348 (1987).
2. Ferreira M. M. C., Bassi A.
B. M. S., “The
polar tensor
effective
charges and infrared intensities of silanes”. J. Chem.
Phys.,
81,
6-10 (1984).
1. Bassi A. B. M. S., Ferreira
M. M. C., “On the
G sum rule
formulation”.
J.
Chem. Phys.,
80,
6326-6327 (1984).