Software used in Pharmaceuticals Industries

Category: Education

Presentation Description

Softwares used in Pharmaceuticals Industries


By: bolwriekbell (30 month(s) ago)


By: bolwriekbell (30 month(s) ago)

Amazing note ever

Presentation Transcript

Slide 1:

Application of various Software in Analytical Data Processing By: SUMIT KUMAR M.Pharm (Quality Assurance) I.S.F. College of Pharmacy

Slide 2:

1 . ACD LABS 2. PEAK FIT 3. SIGMA PLOT 4. Epik 5. KINETICA 6. UNSCRAMBLE 7. U.V. PROBE 8. EMPOWER -2 9. ORIGIN 10. EXCEL 11. EZ OMNIC Software use in Analytical Data Processing

Slide 3:

1 . ACD LABS What is ACD/CHEM sketch ? ACD/ ChemSketch is a chemical drawing software package from Advanced Chemistry Development, Inc. designed to be used alone or integrated with other applications. ChemSketch is used to draw chemical structures , reactions and schematic diagrams . It can also be used to design chemistry related reports and presentations. ACD/ ChemSketch has the following major capabilities: · Structure Mode for drawing chemical structures and calculating their properties. · Draw Mode for text and graphics processing . · Molecular Properties calculations for automatic estimation of: * Molecular weight * Percentage composition; * Molar refractivity; * Molar volume; * Surface tension; * Density; * Dielectric constant; and * Polarizability .

Slide 4:


Slide 5:

Click and drag between two atoms to quickly create bonds. Draw Markush structures (generic view), structures with delocalization. Create special Markush structures with added or removed mass or fragments, to describe metabolic and mass-spectral transformations. Depict reactions by drawing, importing, mapping atom-atom transformation, and editing reaction conditions. Adjust the position of Hydrogens near each atom. Apply powerful 3D and 2D rotation , and move/resize features Search for chemical structures in various file formats throughout your computer's file systems. (SK2; MOL; SDF; SKC; CHM; CDX; RXN; Adobe PDF; Microsoft Office DOC, XLS, PPT; and ACD/Labs databases CUD, HUD, CFD, NDB, ND5, INT) Search Microsoft Word documents with structures created in ChemDraw or Symyx (MDL) ISIS List of Features ( A). Drawing (B). Structure Searching

Slide 6:

1. Automatically assign hydrogen atoms and charges to fill valence . 2. Instantly display chemical formula, molecular weight, percentage composition, and estimated macroscopic properties such as molar refractivity, refractive index, molar volume, density. 3. Look up elements on the Expanded Periodic Table of Elements which includes physical properties, NMR properties, isotope composition, and images of elements in their natural form. 4. Draw reactions and complex chemical schemes with manual or automatic mapping. 5. Calculate quantities for chemical reactions and solutions. 6. View all the tautomeric forms for structure . 1. Create professional chemistry-related reports and presentations. 2. Export ChemSketch files to Adobe Acrobat PDF format. 3. Cut- and-paste structures and chemical information directly into Windows applications and maintain OLE links. 4. Convert your work into HTML. 5. Create templates for generating reports from other ACD/Labs products, defined by rules or company standards. (C). Chemistry (D). Reporting

Slide 7:

Using ACD/Labs Processor to Process and Report in various applications ( A).An Integrated Approach to Chromatographic Software (ACD/ Chrom -Processor) The ACD/Labs chromatographic data management software is particularly effective for storing and leveraging accumulated institutional and corporate chromatographic knowledge, ensuring consistent data access, interpretation, and reporting. This software system can read results from prevalent separation techniques such as HPLC, GC, CE, and even complex chromatographic data such as LC/UV or GC/IR.

Slide 8:

In addition to basic processing , ACD/ ChromProcessor provides a number of unique features to make your work easier and more efficient. • Determine the contribution of each separate peak in an overlapping set . • Attach chemical structures to peaks and let the software name structure. • Use a labeled sample chromatogram to quickly assign names and structures to peaks in related chromatograms. • Manipulate, visualize, report, and save chromatographic series. Analyze complex chromatographic data. Add Spectra and Curves to Create a Complete Analytical Information management system. Application of ACD/ ChromProcessor ):- Organizations needing worldwide access to their chromatography data. In QA/QC method development labs . Analytical labs seeking a common software platform for all of their instruments and techniques . To teach separation science in interactive way .

Slide 9:

1. ACD/ ChromProcessor 2. ACD/Chromatography Applications Database 3. ACD/ ChemSketch 4. ACD/Column Selector 5. ACD/Labs SpecDB Database module • Experimental chromatogram • Assigned structures • Application information • Mobile phase composition • Gradient • pH • Chromatographic column • Data source ACD/ ChromManager includes: Each database entry contains:

Slide 10:

(B).An Integrated Approach to comprehensive chemistry drawing Software (ACD/ Chem -sketch) ACD/ ChemSketch enables to quickly and easily draw molecules, reactions, and schematic diagrams; calculate chemical properties, and design professional reports and presentations. ACD/ ChemSketch (full version) Includes: 1.ACD/Dictionary 2.ACD/ Tautomers 3.ACD/3D Viewer 4.ACD/Name (Restricted Freeware Version) 5.ACD/Labs Extension for ChemDraw 6.ACD/I-Lab Add-on for ChemSketch 7.ACD/ ChemBasic and the Goodies Package 8.ACD/SDF Viewer

Slide 11:

Features of ACD/ Chem -sketch 1.Interpret delocalized structures as chemical objects using the Delocalized Structure Tool. ‘Specify charges or radicals, and attach a group to the delocalized structure’s empty atom’ 2.Create Professional Chemistry-Related Reports and Publications ‘Use ACD/ ChemSketch to create impressive publication-quality documents, reports, and presentations . Whether in PDF, HTML, or other common forms’

Slide 12:

3.Visualize Chemical Structures in 3D With ACD/3D Viewer ‘View and rotate molecules in 3D, and measure bond lengths, bond angles, and torsion angles’. 4.Retrieve Systematic and Non-Systematic Names for Your Compounds With ACD/Dictionary ‘ACD/Dictionary10.0 contains over 156,000 trivial, trade, and systematic names , along with over 29,000 corresponding molecular structures of frequently used chemicals and biomolecules ’.

Slide 13:

5.Review Tautomeric Forms With ACD/ Tautomers ACD/ Tautomers checks and generates the most reasonable tautomeric forms of organic structures.

Slide 14:

6.Generate IUPAC Names w ith ACD/Name ACD/Name (Restricted Freeware Version) is based on our leading computer-based naming algorithms. This limited version generates accurate systematic names according to the IUPAC recommendations on Nomenclature of Organic Chemistry for almost any organic structure with up to 50 atoms. 7.Online Prediction and Database Search Interface to ACD/Labs Online prediction laboratory with ACD/I-Lab Add-on for ChemSketch . ACD/Labs Online (I-Lab) is an Internet- or intranet-based service that provides instant access to chemical databases and property predictions. With ACD/Labs Online, predict and look up NMR spectra and physicochemical properties, and generate systematic chemical names, all within the ACD/ ChemSketch interface.

Slide 15:

(2).PEAK FIT Introduction :- Peak fit is a nonlinear peak separation analysis software that facilitates accurate peak analysis & conclusive results. It can locate , separate & measure up to 100 peaks at a time . Peak fit automation also simplifies peak finding &fits up to 100 peaks to a data set at a time . PeakFit is the automatic choice :- 1.SPECTROSCOP Y 2.CHROMATOGRAPHY 3.ELECTROPHORESI S 4.SIGNAL COMPONENT ANALYSIS Graphical placement option in the software allow users to override peakfits automation at any time .

Slide 16:

PeakFit lets you accurately detect, separate and quantify hidden peaks that standard instrumentation misses. 1.FOR SPECTROSCOPY As a product of the curve fitting process, PeakFit reports amplitude (intensity), area, center and width data for each peak. Overall area is determined by integrating the peak equations in the entire model. 2.FOR ELECTROPHORESIS PeakFit gives you the ability to quickly and easily separate, locate and measure up to100 peaks (bands), even if they overlap. With 82 nonlinear peak models to choose from, you're almost guaranteed to find the best equation for your data. The sophisticated array of baseline types lets you integrate only the significant portion of the bands in the data. The results of these measurements are then automatically recorded in a PeakFit - generated report, or they can be shown graphically.

Slide 17:

3.FOR CHROMATOGRAPHY:- PeakFit reports column efficiency, resolution, first moment (center of mass), second moment, center (mode), peak width at base and half maximum, and asymmetry at base. PeakFit techniques have a property of signal processing and image processing for chromatographic detector response, so you can analyze your data without instrument induced asymmetry. 4.FOR SIGNAL COMPONENT ANALYSIS:- Even though PeakFit is widely used by chemists, biologists , etc., many electrical engineers have found PeakFit's statistical nonlinear fitting techniques extremely useful for separating overlapping signals.

Slide 18:

3.SigmaPlot Introduction :- Sigma plote award-winning scientific graphing software which makes it easier , to present your findings accurately using precise, publication-quality graphs, data analysis and presentation tools. SigmaPlot offers numerous scientific options such as automatic error bars, regression lines, confidence intervals, axis breaks, technical axis scales, non-linear curve fitting and a data worksheet for powerful data handling. Features in SigmaPlot :- Create SigmaPlot graphs using Microsoft Excel. Modify multiple selections simultaneously to save unnecessary steps . Editing text is now easier than ever Editing text in the graph page is as easy as using your word processor or other presentation software. Import MS Access files. Easily insert equations on a graph page or report. “Designed Specifically to Meet the Needs of the Professional Researcher.”

Slide 19:

The Most Effective Way to Analyze and Graph Research Data The Regression Wizard guides you through the curve fitting process. Graph Style Gallery Save time by quickly plotting your data using previously saved styles or templates . Customize every element of your graphs . Manage and analyze the data efficiently and accurately SigmaPlot provides all the fundamental tools needed to analyze data, from basic statistics to advanced mathematical calculations. Find the exact graph for your demanding research SigmaPlot provides more than 80 different 2D and 3D graph types.

Slide 20:

Toolbars contain buttons for the most commonly used commands. Stop & refresh Custom zoom Graph Wizard open print Copy Redo New Excel Worksheet ViewData View Statistics “Standard Toolbar ” “ Formatting Toolbar” Line Plot Area Plot Ternery Plot Pie chart Box Plot Vertical Bar Chart Polar plot Scatter plot “ 2D Graph Toolbar ”

Slide 21:

SIGMAPLOT WITH ADD-ON MODULES 1.Enzyme Kinetics Module (The automatic choice for analyzing enzyme kinetics data) 2.ROC Curve Analysis Module Discover the best fit to characterize the reaction mechanism. Automatically display a series of graphs to quickly determine the type of inhibition. 3.Ligand Binding Module (Quickly analyze and plot ligand / receptor and dose response data) Automatically fit radio ligand and dose response equations for multiple compounds with replicate data. All graphs and analysis appear as notebook items, to efficiently manage the research work. Determine which clinical test is best by creating ROC Curves and comparing their areas using paired and unpaired data.

Slide 22:

Create Exact Technical Graph and Publish Your Work Anywhere 1. Choose from a wide range of graph types to best present your results. SigmaPlot provides more than 80 different 2-D and 3-D graph types. SigmaPlot gives you the exact technical graph type you need for your demanding research. With so many options, you can always find the best visual representation of your data. “2D Cartesian graph” “Line and scatter plot” “Polar Plot”

Slide 23:

“3D Cartesian Graph” “3D Waterfall Plot” 3D waterfall plots are stacked line plots along the Y axis of a 3D line plot. waterfall plots are useful for showing trends of line plots.

Slide 24:

2.Share SigmaPlot graphs with just about anyone, anywhere :- Create stunning presentations, high-quality graphics for journals or detailed charts for your reports with SigmaPlot’s wide range of export options. Export your graphs as PDF, True CMYK EPS, TIF CMYK, JPEG,HTML and even vector EPS-CMYK - the preferred format for publication. Incorporate graphs into Microsoft Word documents or Microsoft PowerPoint presentations with one simple step. 3.Customize every element of your graphs:- SigmaPlot gives the flexibility to customize every detail of your graph. Double-click on any element to launch the Graph Properties box and begin editing. 4.Instantly access SigmaPlot from Excel:- Launch the SigmaPlot Graph Wizard from Microsoft Excel’s toolbar or menu, then select the row and column references in Excel worksheet format.

Slide 25:

5.Fit your data easily and accurately:- “ The Regression Wizard automatically determines the initial parameters, writes a statistical report, saves equation to the SigmaPlot Notebook, and adds your results to existing graphs or creates a new one” “More than 100,000 scientists and engineers used SigmaPlot to show meaningful discoveries in their research data for technical publications , presentations or the web.” “ Sigmaplot provides our lab a user-friendly path for creating visual representations of our results, and allows us to easily prepare figures that are compatible with electronic publication in scientific journals.” “ Sigma Plot Regression Wizard.”

Slide 26:

4 . Epik Epik is a computer program for predicting pK a values for drug-like molecules. Epik can use this capability in combination with technology for tautomerization to adjust the protonation state of small drug-like molecules to automatically generate one or more of the most probable forms for use in further molecular modeling studies. Epik rapidly and consistently predicts p Ka values, employing the Hammett and Taft empirical equations . Epik employs extensions to Hammett and Taft technology for handling mesomers including standardization of mesomeric forms and charge spreading. Sequential pKa estimation:- 1.Adjust the structure at Ph-7.0 2.Sequentially remove the most acidic proton . ! Then recalculate pka value 3.Add a proton to the most basic non-hydrogen atoms ! pKa values are recalculated.

Slide 27:

“ In stages 2 and 3 the pKa values of the protons removed or added are noted and recorded in both the output structure file and the log file.” The Advantages of Empirical pKa Prediction:- Virtual screening software relies on correctly protonated structures in order to perceive the discrete interactions that drive ligand binding. Epik provides a time-tested solution, designed specifically to work within the context of contemporary drug discovery workflows. Using Hammett and Taft methods in conjunction with ionization and tautomerization tools , Epik is able to rapidly and reliably predict p Ka values and return all chemically sensible structures. Maleic hydrazide ( dione form) Alcohol “The alcohol is subsequently deprotonated in water (below). Because Epik iteratively tautomerizes and ionizes, it is able to correctly identify this acidic hydrogen and return a deprotonated output structure”

Slide 28:

Epik : Maximizing Returns in pka discovery Support for multiple output structures: While other software may only be capable of returning a single structure or p Ka value, Epik can return pKa values and 3D structure files for multiple tautomers and ionization states that are likely to exist under the specified conditions. Tautomeric optimization: Epik is distinguished by its ability to treat tautomeric states without user intervention, Performance-Driven Technology Hammett and Taft methodology: Epik predicts p Ka values using the well-established Hammett and Taft approaches, empirical methods in which a functional groupÕs p Ka is amplified or attenuated according to both the type and presence of adjoining moieties. Structural iteration: Tautomerization and ionization affect the p Ka values of functional groups throughout a ligand , Epik uses an iterative algorithm for maximum accuracy. This algorithm first tautomerizes the starting structure, and then ionizes the tautomers accordingly. The resulting set of new structures is then re- tautomerized and re-ionized up to four additional times or until the cycle converges.

Slide 29:

Analysis via PK/PD processes determines the dose response behavior of a drug, i.e., how much of a drug is good and how much is toxic or potentially lethal. PK/PD analysis will determine the optimized dosage of a particular drug, before the drug is considered for costly Phase III trials. PK/PD analyses also play an important role in drug labeling, providing indicators for populations at risk or potentially intolerant of the drug. “Thermo Electron Corporation’s EP (Enterprise pharmacology) Series and Kinetica are analytical tools designed specifically for pharmacokinetic/ pharmacodynamics (PK/PD) research in drug development.” Determination of ultimate dosage for a new drug substance . The Goal of PK/PD Analysis 5. KINETICA

Slide 30:

How does Kinetica help the PK/PD process ? Designed with multiple standardized settings so that each PK analyst has a set of pre-defined templates. Benefits of Kinetica Standardization of PK/PD Studies Reduction in manual transcription error from transferring data. Non-compartment, standard compartment and population PK/PD bioequivalence, graphs and reports in a single application . Templates provide consistencies and standardization, customizable to specific corporate SOP. Pre-set options and settings provide consistency of analysis and reporting across multiple analysts. Template format allows analysts to apply the same analysis to multiple datasets.

Slide 31:

Kinetica in Action Kinetica comes with predefined templates for any type of pharmacokinetic analyses from noncompartment through to population pharmacokinetics. 1. Click File then New to select a template 2. Select the analysis type from the folder tab Then select the template 3. Click OK when ready

Slide 32:

Kinetica’s Population Pharmacokinetic Module Kinetica’s robust population analysis module gives you fast and accurate results. The system includes a powerful multi-dimensional search option to identify relationships between the model parameters and available co-variables. Population analysis results and graphs are generated and stored in a single file. Advantages of Kinetica • Non-compartmental, standard compartmental, population analyses, bioequivalence, graphing and reporting all in a single package. • Template format allows high-throughput analyses based on company SOPs for Standardization. • Data and analysis information stored in single file . • More than 60 validated templates for pharmacokinetic/ toxicokinetic calculations.

Slide 34:

The Unscrambler is a World-class statistical analysis with award-winning provide the tools needed to translate multivariate relationships into graphical displays. Components : • Editor – data management tool • Viewer – graphical interface • Statistical Analyses – menu driven • Designer – design of experiments • Desktop or network installation 1.Exploratory Analysis Principal Components Analysis Descriptive Statistics 2.Multivariate Regression Analysis Partial Least Squares Regression Principal Components Regression Multiple Linear Regression 3.Prediction and Validation 4.Experimental Design Classical Mixture Designs ANOVA Response Surface Analysis Features :

Slide 35:

1.Cost Savings: • Fewer experiments • Fewer samples needed • Find substitute ingredients 1. A petroleum producer used chemometrics and could increase productivity by 30% in one oil refinery, earning $14 million extra per year. 2. A dairy saved $130000 by not investing in new cooling equipment – a conclusion they draw from smart experiments using The Unscrambler . 3. A petroleum company saves $1 million per year by chemometrics based measurements. 4. An agricultural researcher got the same results in 10 minutes with The Unscrambler as he got by analyzing his data during 3 months with classical statistics. 5. An oil manufacturer , after two years of using traditional methods with no success, solved a quality problem in two weeks with The Unscrambler CASE STUDIES :- Benefits :- 2.Revenue Enhancement: • Increased throughput • Improved products • Faster product optimization • Identify hidden relationships 3.Easy to interpret results. 4.Less time spent doing data analysis. 5.Compare products, brands, and samples.

Slide 36:

7. U.V. PROBE UVProbe’s modular approach to data collection, analysis, and reporting provides a rare combination of simplicity and power. A). A Spectrum module for wavelength scanning and analysis. B). A Kinetics module for Time Course measurement and Michaelis-Menten calculations. C). A Photometric module for quantitative data analysis. D). A powerful and flexible Report Generator that is used to create and print custom reports. UVProbe includes four basic components.

Slide 37:

Starting UVProbe Start UVProbe Open a module zero the baseline Enter your wavelength range Insert your sample Peak Pick table

Slide 38:

Spectrum Toolbar Peak Pick Table in Operation Pane Graph Pane Photometer Button Bar Method Pane Graphic of the UVProbe window with an open Spectrum module.

Slide 39:

Graph Modes:- 2.Active Graph Mode 1.Overlay Graph Mode 4.Stacked Graph Mode 3.Custom Graph Mode 5.Standard Curve 6.Sample Graph

Slide 40:

Origin is an easy-to-use software application that provides powerful data analysis and publication-quality graphing capabilities to the needs of scientists and engineers. 9. ORIGIN OriginPro offers all of the features of Origin plus extended analysis tools for Peak Fitting, Surface Fitting, Statistics, Signal Processing, and Image Handling. OriginPro is the software of choice for those who want a single data analysis . 2D, 3D Graphing With over 70 graph templates, Origin makes it easy to create and customize publication quality graphs. Create a graph in two easy steps : simply select the data and then click the desired graph icon. Origin provides the flexibility to plot multiple datasets in one graph, even when the datasets reside in different workbooks or matrices.

Slide 41:

Peak Analysis Origin provides a Peak Analyzer wizard for analyzing peak data. The wizard guides you through baseline creation and subtraction, peak finding, and peak integration. OriginPro provides additional baseline and peak fitting capability. Statistics Origin provides tools for Descriptive Statistics, Correlation Coefficient, Discrete Frequency, Parametric Hypothesis Tests (including student’s t-tests and ANOVA), Repeated Measures ANOVA, Rank Test, and ROC Curves Image Handling Import multiple images into a matrix window, and quickly view and rearrange images using the thumbnail panel. Perform arithmetic transforms*, geometric transforms, and image conversion.

Slide 42:

Curve Fitting Origin supports linear , polynomial and nonlinear fitting from both worksheets and graphs. Fit types: (a) Linear, (b) Polynomial, (c) Apparent, (d) Weighted, (e) Global, (f) Replicate

Slide 43:

Quick Fit Origin provides a simple tool to quickly fit data plotted in a graph. Move or resize a region of interest (ROI) object to update results. “You can drag the ROI box to fit any subrange of the curve in the graph. Fit results displayed on the graph update immediately.”


Slide 45:

authorStream Live Help