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UNIVERSITI TEKNOLOGI MARA
[TYPE YOUR THESIS TITLE]
CHEMOMETRICS METHODS WITH
APPLICATIONS TO
ENVIRONMENTAL AND
QUANTITATIVE
STRUCTURE-ACTIVITY
RELATIONSHIP STUDIES
[MAX 10 LINES]
[MAKE SURE 10 LINES]
[ARE MAINTAINED]
MOHD ZULI BIN JAAFAR
(MAX 2 LINES)
MSc
October 2018
UNIVERSITI TEKNOLOGI MARA
[TYPE YOUR THESIS TITLE]
CHEMOMETRICS METHODS WITH
APPLICATIONS TO
ENVIRONMENTAL AND
QUANTITATIVE
STRUCTURE-ACTIVITY
RELATIONSHIP STUDIES
(MAX 8 LINES)
MOHD ZULI BIN JAAFAR
(MAX 2 LINES)
Choose an item. submitted in Choose an item.
of the requirements for the degree of
Master of Education
(Educational Management and Leadership)
Faculty of Education
October 2018
CONFIRMATION BY PANEL OF EXAMINERS
I certify that a Panel of Examiners has met on Enter viva date to conduct the final
examination of Enter you full name in Choose gender Choose your degree. thesis
entitled “Chemometrics Methods With Applications To Environmental And Biological
Studies” in accordance with Universiti Teknologi MARA Act 1976 (Akta 173). The
Panel of Examiner recommends that the student be awarded the relevant degree. The
Panel of Examiners was as follows:
Ahmad Hamdan Abdullah, PhD
Professor
Faculty of Applied Sciences
Universiti Teknologi MARA
(Chairman)
Mohd Adri Izzat Hamdan, PhD
Associate Professor
Faculty of Applied Sciences
Universiti Teknologi MARA
(Internal Examiner)
Tan How Meng, PhD
Associate Professor
Faculty of Applied Sciences
Universiti of ABC
(External Examiner)
Christopher Columbus, PhD
Professor
Faculty of Applied Sciences
Universiti of XYZ
(External Examiner)
PROF DR HJH HASLINDA
YUSOFF
Dean
Institute of Graduates Studies
Universiti Teknologi MARA
Date: 10 January 2020
ii
AUTHOR’S DECLARATION
I declare that the work in this Choose an item. was carried out in accordance with the
regulations of Universiti Teknologi MARA. It is original and is the results of my own
work, unless otherwise indicated or acknowledged as referenced work. This thesis has
not been submitted to any other academic institution or non-academic institution for any
degree or qualification.
I, hereby, acknowledge that I have been supplied with the Academic Rules and
Regulations for Post Graduate, Universiti Teknologi MARA, regulating the conduct of
my study and research.
Name of Student
:
Mohd Zuli bin Jaafar
Student I.D. No.
:
2014202020
Programme
:
Master of Science (Integrated Construction Project
Management) – AP780
Faculty
:
Applied Sciences
Choose an item.
:
Chemometrics And Pattern Recognition Methods
With Applications To Environmental And Biological
Studies
Signature of Student
:
……………………………………………..
Date
:
October 2018
iii
ABSTRACT
The lack of management data and not knowing what level of park quality local
authorities are trying to deliver is becoming a growing concern. The problem of urban
landscape cannot be solved simply by providing more parks and spending more money
on development and management. There is an urgent need for innovation, for better
understanding of the current and potential role of the park to meet the needs in modern
urban life. Thus, the adoption of a strategic approach is needed to planning and
managing that urban landscape to carry out its function and roles. This research aim is
to study the factors of park attributes that influence the development, planning and
management of successful urban park in Kuala Muda. It specifically studies on Taman
Tasik Cini as the sole representative of urban park in the context of Kuala Muda
Structure Plan 2020. This research is based on data obtained from survey questionnaire
that polled public attitudes regarding the factors of park attributes based on visitor’s
perception and Harris’s (2008), park success factors. The data was analysed to evaluate
and determine the park attributes and its level of preferences that influence the strategic
approach to the planning and management of successful urban park. The research
suggested that successful urban park as are linked to the physical and functional
qualities of the park; security and comfort; visitors’ preferences and needs of the place.
The results of the study also suggested that a holistic strategic approach is needed for
the local authority to successfully managing the urban park. It is hope that the study can
contribute to the improvement of urban park planning and management in Kuala Muda.
–please delete-Note:
Master – minimum 200 words
PhD – minimum 250 words
Limit to one (1) page only
No Paragraph
Font: Times New Roman – 12
iv
ACKNOWLEDGEMENT
Firstly, I wish to thank God for giving me the opportunity to embark on my PhD and
for completing this long and challenging journey successfully. My gratitude and thanks
go to my supervisor Assoc Prof Datuk.
My appreciation goes to the Captain and crewmembers of the MMC who provided the
facilities and assistance during sampling. Special thanks to my colleagues and friends
for helping me with this project.
Finally, this thesis is dedicated to the loving memory of my very dear late father and
mother for the vision and determination to educate me. This piece of victory is dedicated
to both of you. Alhamdulilah.
–please delete-Must include all supervisors names
Limit to one (1) page only
Font: Times New Roman – 12
v
TABLE OF CONTENTS
Page
CONFIRMATION BY PANEL OF EXAMINERS
ii
AUTHOR’S DECLARATION
iii
ABSTRACT
iv
ACKNOWLEDGEMENT
v
TABLE OF CONTENTS
vi
LIST OF TABLES
viii
LIST OF FIGURES
ix
LIST OF PLATES
x
LIST OF SYMBOLS
xi
LIST OF ABBREVIATIONS
xii
LIST OF NOMENCLATURE
xiii
CHAPTER ONE: INTRODUCTION
1
1.1
Research Background
1
1.2
Motivation
1
1.3
Problem Statement
1
1.4
Objectives
3
1.5
Significance of Study
4
1.5.1
Univariate Regression
5
1.5.2
Multivariate Regression
5
CHAPTER TWO: LITERATURE REVIEW
7
2.1
7
Introduction
2.1.1
2.1.2
2.2
Data Pre-Processing and Data Drift: The Utility of Principal Component
Analysis, Self-Organizing Maps and Class Separation Indices
7
Multivariate Linear Regression
8
Environmental Studies
8
2.2.1
9
Airborne Particulate Matter Datasets
vi
2.2.2
2.3
Meteorological Dataset
10
Quantitative Structure Activity Relationships Studies on the Active and Inactive
Antimalarial Compounds
11
CHAPTER THREE: RESEARCH METHODOLOGY
17
3.1
Introduction
17
3.2
Data Pre-Processing for Classifcation
17
3.2.1
Individual Transformation
18
3.2.2
Row Scaling
19
3.2.3
Column Scaling
19
3.3
Exploratory Data Analysis Principal Component Analysis
3.4
Quantitative Structure Activity Relationships Studies on The Active and
Inactive Antibacterial Compounds
20
22
CHAPTER FOUR: RESULTS AND DISCUSSION ON THE PATTERN
RECOGNITION AND DATA MINING METHODS IN CHEMOMETRICS. 25
4.1
Introduction
25
4.2
Chemometrics
25
4.3
PCA and PLS
26
REFERENCES
27
APPENDICES
28
AUTHOR’S PROFILE
31
vii
LIST OF TABLES
Tables
Title
Page
Table 1.1
The Title for This Table is Here
2
Table 1.2
The Statistical Information of APM Dataset
2
Table 1.3
The Title for This Table is Here
2
Table 2.1
The Temperature Infomation
7
Table 2.2
The Environmental Dataset Infomation
7
Table 2.3
Summary of the Meteorological Parameters
9
Table 2.4
Title for Third Table in Chapter 2
10
Table 2.5
The Statistical Information of APM Dataset
10
Table 2.6
The Sample of the Table with More Than One Page Items
13
Table 3.1
The QSAR Dataset the Sources in This Thesis for Regression and
Classification
24
viii
LIST OF FIGURES
Figures
Title
Page
Figure 1.1
The Spectrum of Cooking Oil
Figure 3.1
Compressive strength of Rice Husk Ash (RHA) concrete of Grade 30
5
18
Figure 3.2
Typical Steps Involved in QSAR Methodology
21
Figure 3.3
A Map Showing the Sampling Location in Islamabad, Pakistan
22
Figure 3.4
A PCA Plots for Data Processing Strategy
23
ix
LIST OF PLATES
Plates
Title
Page
Plate 1.1
A Picture of Light
4
Plate 2.1
A Sample of Grass and Bamboo 2
12
Plate 2.2
A Sample of Formatting Method
16
Plate 2.3
The View of the Tuanku Syed Sirajuddin Building, UiTM from the
Dataran Tengku Fauziah
x
16
LIST OF SYMBOLS
Symbols
A
Number of PLS or PCA components in the model and the
number of selected latent variable in the model
a
Number of the PLS or PCA component
b
PLS regression coefficient
b
Number of blocks (b=1,2,3…..,K)
C
Coarse APM block
Cp
Pooled covariance matrix for the two classes
Cg
Covariance matrix for class g
xi
LIST OF ABBREVIATIONS
Abbreviations
PCA
Principal Component Analysis
xii
LIST OF NOMENCLATURE
Nomenclatures
A
Amplitude Ratio, (No Units)
C
Centroid of pipe, inches
xiii
CHAPTER ONE
INTRODUCTION
1.1
Research Background
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
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You can easily change the formatting of selected.
Both the Themes gallery and the Quick Styles gallery provide reset commands
so that you can always restore the look of your document to the original contained in
your current template.
1.2
Motivation
Themes and styles also help keep your document coordinated. When you click
Design and choose a new Theme, the pictures, charts, and SmartArt graphics change to
match your new theme. When you apply styles, your headings change to match the new
theme. Themes and styles also help keep your document coordinated. When you click
Design and choose a new Theme, the pictures, charts, and SmartArt graphics change to
match your new theme. When you apply styles, your headings change to match the new
theme.
1.3
Problem Statement
Video provides a powerful way to help you prove your point. When you click
Online Video, you can paste in the embed code for the video you want to add. You can
also type a keyword to search online for the video that best fits your document as shown
in Table 1.1.
To make your document look professionally produced, Word provides header, footer,
cover page, and text box designs that complement each other. For example, you can
add a matching cover page, header, and sidebar. Click Insert and then choose the
elements you want from the different galleries.
1
On the Insert tab, the galleries include items that are designed to
coordinate with the overall look of your document. You can use these
galleries to insert tables, headers, footers, lists, cover pages, and
other document building blocks. When you create pictures, charts,
or diagrams, they also coordinate with your current document look
You can easily change the formatting of selected
On the Insert tab, the galleries include items that are designed to
coordinate with the overall look of your document. You can use these
galleries to insert tables, headers, footers, lists, cover pages,
Table 1.1
The Title for This Table is Here
Title
To change the overall look of
Title
Title
To change the overall look of
To change the overall look of
your document
your document
your document
To change the overall look of
To change the overall look of
To change the overall look of
your document
your document
your document
Source: World Bank report 2016
Table 1.2
The Statistical Information of APM Dataset
Batch
No of
samples
Average per month
Percentage of LoD
(Coarse APM)
Percentage of LoD
(Fine APM)
1
100
8 samples
1.70%
6.48%
2
102
9 samples
9.29%
9.09%
3
176
9 samples
2.65%
4.34%
Table 1.3
The Title for This Table is Here
Chemical C
Composition
Neutral clay 0.68 0.68
Surface Area (m2g-1)
Bleaching clay
Bleaching clay
0.80
0.89
Neutral clay 0.68 0.68
Porosity
(cm3g-1)
Neutral clay 0.68 0.68
Bleaching clay
0.99
Note: Influence of the physical chemistry properties of an acid activated bentonite in the bleaching of olive oil.
(Pradas et.al., 1993, p. 23)
2
Themes and styles also help keep your document coordinated. When you click
Design and choose a new Theme, the pictures, charts, and SmartArt graphics change to
match your new theme. When you apply styles, your headings change to match the new
theme as shown in (1.1). Equation (1.2) gives example on the use of word “Equation”
in front of the equation numbering whenever a sentence starts with an equation.
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by choosing
a look for the selected text from the Quick Styles gallery on the Home tab. You can also
format text directly by using the other controls on the Home tab.
y = mx + 3
(1.1)
y = mx + 4
(1.2)
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by choosing
a look for the selected text from the Quick Styles gallery on the Home tab. You can also
format text directly by using the other controls on the Home tab.
1.4
Objectives
To make your document look professionally produced, Word provides header,
footer, cover page, and text box designs that complement each other. For example, you
can add a matching cover page, header, and sidebar. Click Insert and then choose the
elements you want from the different galleries.
3
a)
To perform data pre-processing and exploratory analysis by using PCA, SOMs
and Class Separation Indices.
b) To analysis analysis Multiblock methods and regression analysis of
environmental dataset.
c)
To find the trend using pattern recognition in method QSAR with the application
of SOMs and PLSDA.
d) To test model validity using data Splitting Methods for Regressions and
Classifications.
1.5
Significance of Study
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
you specify directly. The sample of plates shown in Plate 1.1
Plate 1.1 A Picture of Light
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
4
You can also format text directly by using the other controls on the Home tab. Most
To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template.
HB
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
-0.05
0
5000
10000
15000
Figure 1.1 The Spectrum of Cooking Oil
1.5.1
Univariate Regression
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
1.5.2
Multivariate Regression
1.5.2.1 Principal Components Regression
When you create pictures, charts, or diagrams, they also coordinate with your
current document look. You can easily change the formatting of selected text in the
document text by choosing a look for the selected text from the Quick Styles gallery on
the Home tab. You can also format text directly by using the other controls on the Home
tab.
5
1.5.2.2 Multivariate Regressions using PLS Method
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
you specify directly.
a)
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document.
b) You can use these galleries to insert tables, headers, footers, lists, cover pages,
and other document building blocks. When you create pictures, charts, or
diagrams, they also coordinate with your current document look.
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by choosing
a look for the selected text from the Quick Styles gallery on the Home tab. You can also
format text directly by using the other controls on the Home tab. Most controls offer a
choice of using the look from the current theme or using a format that you specify
directly. To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template. On the Insert tab, the
galleries include items that are designed to coordinate with the overall look of your
document.
6
CHAPTER TWO
LITERATURE REVIEW
2.1
Introduction
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
you specify directly. As shown in Table 2.1 and Table 2.2
Table 2.1
The Temperature Infomation
Variable
Minimum
Minimum temperature over 24 hours
preceding 0300 GMT (0C)
Maximum temperature over 24 hours
preceding 1200 GMT (0C)
Maximum
Average
Standard
deviation
0.0
30.0
15.33
7.06
12.5
44.7
29.85
6.93
Maximum
Average
Standard
Table 2.2
The Environmental Dataset Infomation
Variable
Minimum
deviation
Average relative humidity (%)
31.0
97.0
63.70
14.80
Average pressure (hPa)
994.37
1022.43
1009.04
6.48
Average wind speed (Knot)
0.0
9.0
0.79
1.43
Average rainfall (mm)
0.0
140.0
3.82
14.05
2.1.1
Data Pre-Processing and Data Drift: The Utility of Principal Component
Analysis, Self-Organizing Maps and Class Separation Indices
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
7
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look. The
sample of equation is given in (2.1). On the Insert tab, the galleries include items that
are designed to coordinate with the overall look of your document. You can use these
galleries to insert tables, headers, footers, lists, cover pages, and other document
building blocks. When you create pictures, charts, or diagrams, they also coordinate
with your current document look as shown in (2.2).
2.1.2
y = mx + 3
(2.1)
y = mx + dx + 5
(2.2)
Multivariate Linear Regression
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
you specify directly.
To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template.
2.2
Environmental Studies
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
8
you specify directly.
To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template.
Table 2.3
Summary of the Meteorological Parameters
Variable
Minimum temperature over 24
Minimum
Maximum
Average
Standard
deviation
0.0
30.0
15.33
7.06
12.5
44.7
29.85
6.93
31.0
97.0
63.70
14.80
994.37
1022.43
1009.04
6.48
0.0
9.0
0.79
1.43
0.0
140.0
3.82
14.05
hours preceding 0300 GMT (0C)
Maximum temperature over 24
hours preceding 1200 GMT (0C)
Average relative humidity (%)
Average pressure (hPa)
Average wind speed (Knot)
Average rainfall (mm)
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by choosing
a look for the selected text from the Quick Styles gallery on the Home tab. You can also
format text directly by using the other controls on the Home tab.
2.2.1
Airborne Particulate Matter Datasets
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
9
You can also format text directly by using the other controls on the Home tab.
Most controls offer a choice of using the look from the current theme or using a format
that you specify directly.
To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template.
Table 2.4
Title for Third Table in Chapter 2
Title
Title
Title
To change the overall look of
To change the overall look of
To change the overall look of
your document
your document
your document
To change the overall look of
To change the overall look of
To change the overall look of
your document
your document
your document
Source: World Bank report 2016
Table 2.5
The Statistical Information of APM Dataset
Batch
No of
samples
Average per month
1
100
8 samples
1.70%
6.48%
2
102
9 samples
9.29%
9.09%
3
176
9 samples
2.65%
4.34%
2.2.2
Percentage of LoD
(Coarse APM)
Percentage of LoD
(Fine APM)
Meteorological Dataset
2.2.2.1 Data Pre-Processing and Data Drift
a)
You Can Use These Galleries To Insert Tables, Headers, Footers, Lists, Cover
Pages, And Other Document Building Blocks. When You Create Pictures,
Charts, Or Diagrams, They Also Coordinate With Your Current Document
Look.
10
b) You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home
tab. You can also format text directly by using the other controls on the Home
tab. Most controls offer a choice of using the look from the current theme or
using a format that you specify directly.
To change the looks available in the Quick Style gallery, use the Change Current
Quick Style Set command. Both the Themes gallery and the Quick Styles gallery
provide reset commands so that you can always restore the look of your document to
the original contained in your current template.
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
you specify directly.
To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template.
2.3
Quantitative Structure Activity Relationships Studies on the Active and
Inactive Antimalarial Compounds
On the Insert tab, the galleries include items that are designed to coordinate with
the overall look of your document. You can use these galleries to insert tables, headers,
footers, lists, cover pages, and other document building blocks. When you create
pictures, charts, or diagrams, they also coordinate with your current document look.
You can easily change the formatting of selected text in the document text by
choosing a look for the selected text from the Quick Styles gallery on the Home tab.
11
You can also format text directly by using the other controls on the Home tab. Most
controls offer a choice of using the look from the current theme or using a format that
you specify directly.
Plate 2.1 A Sample of Grass and Bamboo 2
To change the overall look of your document, choose new Theme elements on
the Page Layout tab. To change the looks available in the Quick Style gallery, use the
Change Current Quick Style Set command. Both the Themes gallery and the Quick
Styles gallery provide reset commands so that you can always restore the look of your
document to the original contained in your current template.
12
Table 2.6
The Sample of the Table with More Than One Page Items
No
1
Molecular Descriptors
Constitutional descriptors
Abbreviation
Con
Groups
0D
Amount
48
Description
0D-descriptors, independent from molecular connectivity and
conformations. Atom and bonds counts, molecular weight, sum of atomic
properties, etc
2
Topological descriptors
Topo
2D
119
Molecular descriptors obtained from the molecular graph (usually Hdepleted), i.e 2D-descriptors conformationally independent.
3
Walk and path
Wap
2D
47
Molecular descriptors obtained from the molecular graph, counting paths,
counts
4
Connectivity
walk and self returning walks of different lengths.
Coni
2D
33
Topological Molecular descriptors calculated from the vertex degree of
indices
5
Information
the atoms in the H-depleted molecular graph.
Info
2D
47
Molecular descriptors calculated as information content of molecules,
indices
based on the calculation of equivalences classes from the molecular
graph. Among them, the indices of neighbourhood degree and edge
multiplicity.
6
2D
2D
2D
96
Molecular descriptors calculated from the molecular graph by summing
autocorrelations
the products of atom weights of the terminal atoms of all the paths of the
considered path length (the lag)
7
Edge adjacency indices
Edge
2D
107
Topological Molecular descriptors derived from the edge adjacency
matrix which encodes the connectivity between graph edges.
8
Burden
Bur
2D
64
Molecular descriptors contained from the positive and negative
eigenvalues
eigenvalues of the adjacency matrix, weighting the diagonal element with
13
No
Molecular Descriptors
Abbreviation
Groups
Amount
Description
atom weight.
9
Topological
Topoc
2D
21
First 10 eigenvalues (absolute values) obtained from a corrected
charge indices
10
Eigenvalue-based indices
adjacency matrix.
EiG
2D
44
Topological descriptors calculated by the eigenvalues of the
square(usually symmetric) matrix representing a molecular graph.
11
Randic molecular profiles
Ran
3D
41
Molecular descriptors derived from the distance dis

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