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Chemical Inventory Sample Tracking / LIMS MSDS Management Chemical databases Chemical Drawing Molecular Modeling LAB Management Quality Control

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Chemistry Software


CIS Chemical Inventory System® - Pro Available in Desktop, Web and Enterprise versions CISPro was developed specifically for the management and tracking of laboratory chemicals in regulated environments. Our high-performance, relational database program tracks and main-tains accurate, real-time chemical inventory information, yet it is easy to implement and use. CISPro was developed by chemists, for chemists, and it’s already at work in thousands of labo-ratory environments worldwide. CISPro can help you reduce procurement costs, meet regulatory reporting requirements, elimi-nate unnecessary purchases and minimize disposal costs by maximizing the use of available chemical supplies. We stay abreast of changes in technology and reporting requirements, con-tinually upgrading the system so you don’t have to. • Container based tracking allows multiple lots, as well as unlimited vendors and sizes. • Instant search and locate container based on container id’s which can be system or user

defined. • Disposal tracking maintains a permanent record of all disposed containers • Weight tracking algorithms for reporting total material in standard units! • User defined properties and fields provide lots of information storage flexibility! • Threshold ceiling and floor warning limits! • Flag fields and reporting for SARA, TIER-2 and Form-R materials! • Formulations-store a list of ingredients and produce batch records for scale-ability! • Highly flexible security and fully customizable password support! • Stores radioisotope information including name, half-life and activity units. Reports can

be generated that estimate the decayed activity level of the material! • Purchasing/Receiving module for accurate materials management and controlling costs. • Automatic Email Notify to management using system generated reports • Easy-to-use in-line filtering for loading and saving SQL queries! • Easy-to-use Ad Hoc reporting included! • Included Remote Inventory Barcoding Module integrates CISPro with portable scanner. • Structure and sub-structure searching capabilities!

Chemical inventory systems


CIS Chemical Inventory System® - Pro

...continued CISPro Desktop integrates with chemical structure drawing and modeling programs such as ISIS Draw, ChemDraw Ultra, ChemSite Pro, and Molecular Modeling Pro. You can paste structures into the CISPro from any of these drawing programs or others that support the *.mol file for-mat, and do structure and sub-structure searching.

Hazard information can be stored e.g. NFPA, personal protective equipment, and general hazard warning in-formation for each chemical. With the optional HMIS Reports and Classifications Database add-ons, you can sync fire code properties with your chemical inventory which will allow you to produce HMIS reports that are required by most state and local agencies. CISPro Desktop uses a container-based tracking model so you can have multiple lots and containers of any chemical, supply, or formulation.

You can automatically generate unique ID#'s or you can assign your own. These ID#'s can also be used in conjunction with the Remote Inventory Bar-coding Module (RIBM) that enables communication with the portable Videx LaserLite Pro Scanner and print bar-code labels. Track all purchasing and receiving information for any given department or the entire facility. You can build requisition lists, as well as, purchase orders right from within the CISPro Desktop. Simplify ordering and requisitioning for items in inventory by placing orders, viewing orders pending, orders received, or partial shipments with order items still pending.

The user can maintain multiple databases, and import data from various data systems. An extensive array of reports is included for listing chemicals and supplies, including reorder reports, haz-ard information reports and location reports. With the optional internal MSDS & Document Storage Module you can save time and eliminate paper trail steps by linking all im-portant documents directly to a particular container within CIS-Pro. It also allows you access to specific MSDS databases

Bar coding accessories We can supply both Thermal and Thermal Transfer Label Printers and portable bar code readers

Chemical inventory systems


Sample Tracking and Inventory System The Sample Tracking and Inventory System (STIS), is a network ready sample tracking. STIS pro-vides a host of features for tracking the flow of samples through a facility, or just keeping track of where they are stored. STIS is a sample tracking and sample inventory system which is an af-fordable LIMS for any size laboratory. Available in desktop, enterprise (Oracle®), and 21 CFR Part 11 compliant versions.

STIS provides customizable fields with drop down lists for sample name, description, pro-ject and storage requirements. It provides fields for expiration and sample submission in-formation, sample status, sample amount, a large number of user-customizable fields, and an unlimited length notes field. In addition to these fields, STIS supports OLE linking for storage of other relevant information on a per-sample basis. TIS provides a flexible sample numbering system which can be custom-ized.

The heart of STIS is a fully user-customizable navigation tree which allows you to organize your sample database in any manner you choose. You can move samples from one "branch" of the tree to another, and even move whole parts of the tree from one place to another. The Navigation Tree allows you to organize your sample in any manner you want: by location, project, date, sample type, any-thing! You can even change the way the tree is organized later. For example, you could start out with a tree organized by location, and change it later to one organized by project, keeping all of the same sample data intact! STIS provides full ad-hoc and user-customizable reporting, full se-curity, and automatic audit logging for GLP compliance. STIS provides batch sample entry, as well as a set of batch operation commands, making it a snap to handle hundreds or thousands of samples at once. STIS allows you to enter your own tests and test groups, set scheduling and completion for each test, and enter results of that test run. The Results Entry window enables you to sort results, fill down results, enter results in batches, or overwrite previous results. STIS will allow you to create results reports for clients or for ar-chived projects. STIS allows you to search on any field, instantly locating samples by ID#, or any other field.

Sample tracking / LIMS


Lycos Athena 4

MSDS Management for EU compliance Lycos Athena 4 covers all aspects of the supply and transportation of dangerous substances in compliance with European Legislation.

Key Features Using Lycos Athena 4, you will speedily and accurately • produce safety data sheets for any substance or preparation • calculate the classification of your formulations • design and print supply or transport labels in any format or size • produce correct transport emergency cards for all your products • produce dangerous goods notes, IATA forms and all other consignment documentation

Languages The system is fully multi-lingual covering all eleven EC languages for supply documentation and a total of 27 languages for transpor-tation.

Data The software comes with: • complete classification data from the Approved Supply List • all EH40 (occupational exposure limits) values for ASL substances • toxicological values • ADR (Orange Book) Table 1 data for all UN number entries • IMDG, IATA and CDG data for all UN number entries Dispatch The dispatch module will integrate with any sales order processing system to allow the auto-matic generation and dispatch of safety data sheets by post, fax or email.

MSDS management


MSDS Digital Filing Cabinet® Pro With MSDS Digital Filing Cabinet Pro (DFC Pro), you’ll have instant access to the documents you need. No more searching through binders of documents and replacing outdated MSDS paper files. The MSDS Digital Filing Cabinet easily integrates with our CIS Chemical Inventory System Pro, the most sophisticated chemical inventory system on the market. With MSDS Digital Filing Cabinet Pro you can: • Store an unlimited number of MSDS and related documents • Centralize your MSDS so only one source needs to be updated • Store MSDS Pages as images for fast display and printing • Set your own classifications for grouping products • Populate the system in seven different ways, according to your needs MSDS Digital Filing cabinet allows you to acquire your MSDS from a variety of sources including scanner, fax modem, image or text files on disk, CD-ROM, direct keyboard entry or other soft-ware applications. Other features include: • Fully integrated ad hoc report designer allows you to customize reports and create new

reports on the fly • The document viewer feature allows you to scroll, flip pages, scale, rotate, enhance,

print or export any document image • Multi-level password support for security

MSDS Management


Molsearch Pro

• Fast chemical database, store 10 million records • Built in structure editor • Data security included • Export /import SD files

Clear data presentation • Data displayed in both

form and table views • Create multiple tables and

forms from the same data set

• Clear display of complex data

• The data is presented in both table and form for-mats.

Advanced structure search facilities • Substructure search i.e. find any molecule containing drawn structure • Exact structure = find only that precise structure Stereochemistry • Exact -find only those exact stereochemical match Charge / and or Isotopic sensitivity • Find structures only with specific charge or isotope e.g. find 12C, 13C or 14C

Field types Integer, String., text, Boolean, date Drop down list, Picture, (bmp, wmf, ico) OLE support, WWW Link, Local docu-ments links Database Link allows reference to other databases e.g. MS Access

Chemical Database Software


Molsearch Pro … Continued

Easy import of SD files— just match imported fields to existing fields.

Data Security • Separate passwords for editing, exporting and even opening the database

Export results to MS Excel

Structure Name CAS EINECS Safety Phrases

Phen-cyclone

5660-91-3

227-112-4

S:22-24/25

O

Built in Structure editor • Over 170 templates included or make your

own for frequently used structures • Full support for stereochemical notation • Import mol files, Isis sketch, Hyperchem and

chemdraw

Chemical Database Software


Chemistry 4D draw Chemistry 4-D Draw Standard This next-generation chemistry program combines the most advanced technologies in structure drawing with a proprietary module, NamExpert, that understands IUPAC nomenclature rules. The program allows you to create high-quality structures simply by entering molecular names. It includes a full set of tools for drawing, text and structure editing, and labeling. Features include interactive 3-D rotation, syntax checking, hot-key labeling, multi-step undo, and creating structure templates with user-defined trivial names. Features • NamExpert instantly creates structures from IUPAC • Three styles of structures: Kekulé, shorthand, semi-structural • Create reactions, mechanisms, flow-charts, and more • Easy-to-use drawing tools • Interactive 3-D molecular rotation • Export pictures using OLE-2 technologies (instantly editable) • Drag & drop to export • Full colors • Supports MDL MOL files • Supports Metafile, bitmap, PICT graphics files • Internet-ready: send and receive fully editable and color pictures via regular e-mail • Publication quality output Chemistry 4-D Draw Professional Includes all of the features of Chemistry 4-D Draw Standard plus the following: • Nomenclator instantly assigns IUPAC names to structures • Data can be exchanged with other drawing programs and molecular modeling programs by

importing and exporting MDL Mol files • High quality pictures can be exported to DOS programs via Placeable Metafiles • A Mass Calculator is included for calculating Molecular Formulas, Total Mass, Number of

Atoms, Weight of each Element, and Percentage Weight of each Element. • Pictures can be exported in from the Windows version of Chemistry 4-D Draw Pro to your

favorite word processing program by dragging and dropping.

Chemical Drawing


Hyperchem 7.5 HyperChem 7.5 is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical cal-culations, molecular mechanics and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Windows program.

What is HyperChem 7.5? HyperChem 7.5 is the latest re-lease of HyperChem the standard in Molecular Modeling Software for Windows. It introduces high-quality OpenGL rendering through-out, as well as significant en-hancements to protein modeling and visualization. Secondary structures extracted from Protein Data Bank files can be rendered using a variety of cyl-inders, ribbons, and coils to quickly characterize complex to-pographies.

Any atom can be individually rendered (ball and cylinder, CPK spheres, tubes, etc).

Whats New • Includes the four basic engines of chemical computation, molecular mechanics, semi-

empirical, ab initio, and density functional. • HyperNMR has been directly incorporated into Release 7.5. Calculations of NMR shielding

and coupling parameters can now be performed within HyperChem. • HyperChem Data constitutes a database for HyperChem for input (molecules) and output

(results). The database makes it easy to automate various kinds oHyperChem operations. A database can be searched for 2D or 3D structure or for specific results. Users can cre-ate new databases or use the default database (10,000 molecules) that comes with Hy-perChem.

• The Bio+ (Charmm) force field has been extensively updated. The latest Charmm 27 pa-rameter set is included as is the related force field that began with the Charmm 22 pa-rameter set. This new force field is appropriate for protein simulations as well as nucleic acid simulations.

• A new semi-empirical method (Typed Neglect of Differential Overlap TNDO) has parame-ters that depend upon an atom’s type rather than an atom’s atomic number.

• A new optimizer that includes a capability for optimizing excited state geometries and MP2 geometries

Molecular modelling


ChemSite 3D Molecular Visualization Chemsite Standard ChemSite standard is a 3D molecular modeling program that allows you to model, animate, ren-der and export 3D molecular graphics for visualization and publication. You can easily build all types of organic molecules, from small molecules, to proteins and DNAs. Interactive 3D modeling and real-time animation lets you use molecular building blocks or atom-by-atom construction to visualize even the most complex structures -- whether protein, DNA, organic or inorganic -- as fully-realized, space-filling entities. You can even create and playback movies of molecular dynamics simulations. Create stunning presentations with photo-realistic rendering tools such as Bezier curves, Ray-

tracing, Phong shading and texture-mapped atom symbols. Powerful analysis features include tools and techniques formerly found only on workstation-level modelers. Full support for stereo chemistry, for instance, with dashes and wedges around chiral centers and auto-determination of R and S stereo centers is a part of the ChemSite pack-age. Modeling Features: Molecular models may be constructed in a variety of ways. A sketching tool is provided with automatic 2D to 3D conversion for easy building of inorganic and organic mole-cules. Organic molecules may be built from common organic functional groups and fragments. Peptides and proteins may be built with both D and L amino acids. Single and double stranded DNA/RNA polynucleotides may be constructed with ease. Visualization Features: Models may be viewed as stick figures, balls and sticks, CPK or with polymers as ribbons or extrusions. The program features ray tracing and texture mapping for the utmost in molecular graphics realism. Rendering styles may be mixed as desired. Molecular Mechanics: ChemSite performs energy minimization and molecular dynamics simula-tion. Available force fields include Amber, mm2 and the ChemSite's default cm+ force field for accurate calculations with almost any molecule. The program performs real time animation of energy minimization and molecular dynamics simulation with small to medium size molecules. Movies of molecular dynamics simulations may be recorded to disk and played back for real time animation. Supported File Formats: reads / writes Brookhaven Protein databank (.ent and .pdb) MDL mol file (.mol) Mopac Z-matrix (.zmt, .mop) Connectivity table (.ct) Cartesion A (.cta).

Molecular modeling


ChemSite 3D Molecular Visualization Chemsite Pro ChemSite Pro includes all of the features of ChemSite Standard plus adds a fully interactive crystal builder. Ionic, metallic, covalent and molecular crystals may be constructed using a database of all 230 space groups, with choice of cell type and unique axis where appropriate. A must for any crystallographer!

Molecular modeling


Molecular modeling Pro Molecular Modeling Pro is: • a 3-D chemical structure drawing program • a physical property estimation program • a chemical data base creation program • a molecular graphics modeling tool • a reaction/mixture editor • a computer slide show maker Molecular Modeling Pro has most of the advanced features available in expensive PC-based mo-lecular modeling programs and more! Molecules are easily constructed with your mouse and pull-down menus. The program can dis-play molecules as wire frame, ball and stick, spheres and dot surface models.

Over 70 physical properties can be calculated instantaneously including molecular weight, vol-ume, length, width, surface area, density, dipole moment, Hansens 3-D solubility parameters, HLB, boiling point, vapor pressure, Log P and connectivity indices. The graphics in Molecular Modeling Pro are impressive! Molecules can be rotated at any angle via the X, Y, or Z axes. You can view the structure in perspective, change colors, view in 2D or 3D, and create animated computer presentations. Databases of structures and calculated physi-cal properties can be created for analysis in Molecular Modelling Pro Plus. Databases can be generated automatically from substructures or from all structure files in a directory.

Molecular modeling


Molecular modeling Pro Plus Molecular Modeling Pro Plus includes all of the features of the Pro version and adds the ability to study QSAR and QSPR relationships. Molecular Modeling Pro Plus (MMP+) has three main features that aid in the discovery of these relationships: • calculates molecular properties from structure • contains statistical and graphing tools for analyzing data • data base storage, retrieval and manipulation capacity Unlike general statistical packages, MMP+ is specialized to deal with QSAR/QSPR problems, and accomplishes these tasks easily and efficiently, with tools not found elsewhere. • Database capabilities

• Save/retrieve databases of structures and properties of up to 3000 molecules, in-cluding 7 string fields and 72 floating point numeric fields.

• Input/output data as ASCII comma separated value files (can be read by Microsoft EXCEL, ACCESS and most statistical packages) or as MDL SD Files.

• Statistical analysis: Multiple linear regression, Partial least squares regression, Principle components analysis. MLR and PCA limited to 30 variables, PLS limited by memory and capable of handling multiple x and y. Additional statistics: simple correlation, analysis of components of variance (complete block design only), simple statistics (mean, range etc.)

• Charting and graphing: x-y plots (many options), 3-D surface plots, contour maps, ro-tatable 3-D dot plots, bar charts

• Calculates about 50 molecular properties from structure • Add substituent parameters (pi, MR, sterimol, sigma) to the data base from a file of lit-

erature values • Comes with a data base of over 300 solvents, including many values from the literature as

well as calculated fields • Automated data base creation by importing MDL Molfiles, MACROMODEL files or Brook-

haven protein data base files. Whole directories of MDL Molfiles may be imported and physical properties calculated for them on the fly.

Molecular modeling


Instrument Maintenance & Calibration The Instrument Maintenance & Calibration System (IMCS Pro) The Instrument Maintenance & Calibration System (IMCS Pro), is a laboratory equipment cali-bration tracking and management program that allows you to schedule, track and report in-spections on your instruments. In IMCS Pro, the term "instrument history" refers to information regarding the type and identification of the instrument, where it is and who’s using it, what problems are ongoing with the instrument, as well as what problems have occurred in the past and how they were corrected. IMCS Pro allows you to schedule periodic maintenance and in-spection events, and to keep track of when they were done and what the outcome was. The program comes with an extensive array of reports, and allows you to create your own reports with the Report Wizard. The Problems and Scheduling tabs are really the heart of IMCS Pro. The problem tab is used for keeping track of equipment trouble. When a problem occurs, the user enters the date and their name and department, and then a description of the problem. You can generate reports and work orders that show problems which are "Open". When the problem is corrected, the Resolu-tion tab is filled out, and the problem is marked "Resolved".

Lab Management


Control Chart Pro Plus ControlChart!Pro Plus is a scientific graphics software program for Microsoft Windows that was specifically designed to generate analytical control charts for laboratory quality control pro-grams. Calculations are automatically executed in this-data entry screen and displayed in real time, just like a spreadsheet. The user can then easily display the control chart with a minimum num-ber of mouse clicks or keystrokes. Get instant statistics on any set of data by clicking the "Show Stats" button on the front face of the datasheet. Do you want to see statistics on just certain records within the file? Simply high-light the appropriate records with your mouse and click "Show Stats" again. The number of re-cords (n), Mean, Standard Deviation, Coefficient of Variation, Minimum, and Maximum are in-stantly displayed. ControlChart!Pro Plus includes a batch mode that will automatically graph control charts on as many analytes as you want with the correct format for each chart. These batch files can be saved and invoked simply by executing the batch file. Do you want to import files from and in-strument report? ControlChart!Pro Plus has both copy and paste and full importing and export-ing capability. By using the Windows Clipboard you can effortlessly include the actual control chart presentation directly in your word-processing report. The program generates accuracy and precision graphs using two different scaling methods: fixed interval and Shewhart X-bar (standard deviations). There are three different types of data that the program can plot: Re-ported Value data (plots just the values provided), Percent Recovery data (calculates percent recovery and then plots those values), and Absolute Difference (plots the calculated difference between replicate sets). Control charting protocols specified by ASTM, EPA, and Standard Meth-ods have also been implemented and use the same language as specified in the analytical meth-ods. Some of the ASTM, EPA, and Standard Methods available: EPA: Accuracy, Shewhart X-bar [Percent Recovery Data] EPA: Precision, %RSD [R chart with Relative SD] ASTM: X-bar Chart [chart for averages, "X-bar" refers to the symbol for the average or mean.] ASTM: R Chart [chart for ranges] Standard Methods: Means Chart [Shewhart X-bar Chart] Standard Methods: Range Chart [Shewhart R Chart]

Quality Control


Control Chart Pro Plus with Datalink DataLink provides database connectivity for Control Chart Pro Plus. DataLink provides drivers to connect to desktop databases like Microsoft Access, Paradox, Dbase, and ODBC drivers. Data-Link also provides drivers for Enterprise Database Managers like Oracle (version 6 or higher), Microsoft SQL Server (6.X), and Interbase (2 or higher). DataLink provides an intuitive drag & drop interface for designing visual queries: You can define table links (joins), specify field filtering and sorting, and create aggregate (calculation) col-umns. DataLink generates ANSI-92 standard SQL from your query design, which you can view, save, and re-use: You can also preview your query prior to transferring it to CCPRO+. Once you have defined a query, you can embed the query in a CCPRO+ workbook, and easily re-use it with one click in-side CCPRO+. DataLink comes with a full tutorial, as well as a primer on relational database concepts and query design. With an easy-to-learn interface and powerful query features, DataLink can satisfy both novice and power user’s needs.

Quality Control

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