XML

XML stands for eXtensible Markup Language. It's a markup language much like HTML. XML was designed to describe data. The tags in XML are not predefined as you need to define your own tags. It also uses a DTD (Document Type Definition) to describe the data. XML with a DTD is designed to be self describing.

XML Table:

Computational Method

Molecular Mechanics	Semi Reciprocal	Ab initio
Very Fast Speed	Fast Speed	Slow Speed
Parameter Restriction	Good Accuracy	Very Good Accuracy

XML Tree:

XML Syntax:

Smiles

The simplified molecular input line entry specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.

slide 1

slide 2

slide 3

slide 4

Application on some molecules:

Molecule	Structure	SMILES Formula
Dinitrogen	N≡N	N#N
Methyl isocyanate (MIC)	CH3–N=C=O	CN=C=O
Copper(II) sulfate	Cu2+ SO42-	[Cu+2].[O-]S(=O)(=O)[O-]
Œnanthotoxin (C17H22O2)		CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO
Pyrethrin II (C22H28O5)		COC(=O)C(\C)=C\C1C(C)(C)[C@H]1C(=O)O[C@@H]2C(C)=C(C(=O)C2)CC=CC=C
Aflatoxin B1 (C17H12O6)		O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5
Glucose (glucopyranose) (C6H12O6)		OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
Bergenin (cuscutin) (a resin) (C14H16O9)		OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2
A pheromone of the Californian scale insect		CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C
2S,5R-Chalcogran : a pheromone of the bark beetle Pityogenes chalcographus[1]		CC[C@H](O1)CC[C@@]12CCCO2
Vanillin		O=Cc1ccc(O)c(OC)c1
Melatonin (C13H16N2O2)		CC(=O)NCCC1=CNc2c1cc(OC)cc2
Flavopereirin (C17H15N2)		CCc(c1)ccc2[n+]1ccc3c2Nc4c3cccc4
Nicotine (C10H14N2)		CN1CCC[C@H]1c2cccnc2
Alpha-thujone (C10H16O)		CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
Thiamin (C12H17N4OS+) (vitamine B1)		OCCc1c(C)[n+](=cs1)Cc2cnc(C)nc(N)2

Source: Wikipedia

3-Dimensional Structure

Protein Data Bank (PDB) is a repository for the 3-D structural data of large biological molecules, such as proteins and nucleic acids. The data. typically obtained by X-ray crystallography or NMR spectroscopy are submitted by biologists and biochemists around the world. 

Contents:

Experimental Method	Proteins	Nucleic Acids	Protein/Nucleic Acid complexes	Other	Total
X-ray diffraction	55480	1231	2605	17	59333
NMR	7512	925	162	7	8606
Electron microscopy	214	17	77	0	308
Hybrid	24	1	1	1	27
Other	126	4	4	13	147
Total:	63356	2178	2849	38	68421

3-D structure

Source: wikipedia

Excel (Scatter Plot)

Part 1: Beer's Law Scatter Plot and Linear Regression

P1

Part 2: Titration Data Plotting

P2

Tutorial: Question 1 - Finding the line of best fit

T1

Tutorial: Question 2 - Quadratic Regression

T2

Excel's versions in Microsoft Windows:

Year released	Versions
1987	Excel 2.0 for Windows
1990	Excel 3.0
1992	Excel 4.0
1993	Excel 5.0
1995	Excel for Windows 95
1997	Excel 97(included in Office 97)
1999	Excel 2000(version 9.0)
2001	Excel 2002(version 10)
2003	Excel 2003(version 11)
2007	Excel 2007(version 12)
2010	Excel 2010(version 14)

Table source: Wikipedia

ChemSketch

Chemsketch can be used to draw chemical structures, and to view them as three dimensional (3D) models. To install ChemSketch, go to this website.

The first 10 ChemSketch tutorial's table of contents:

Chapter	Topic
1	Basics of ACD/ChemSketch
2	Drawing Simple Structures
3	Drawing More Complex Structures
4	Advanced Structures, SMILES and InChI Notations, Reaction Schemes
5	Advanced Drawing: Templates
6	Calculating Macroscopic Properties
7	Special Function Keys
8	Searching for Structures—Commercial version only!
9	Creating Graphical Objects
10	Managing Documents

9.2 Drawing the Energy of Reaction Diagram

9.3 Drawing Different Kinds of Orbitals

9.4 Drawing Vacuum Distillation Apparatus

9.5 Drawing a Two-chain DNA Strand

9.6 Drawing Lipids and Micelles