Alternatives to NMR Predictors

SDS Manager is a premier provider of SDS Management solutions, featuring one of the world’s largest SDS databases with over 14 million Safety Data Sheets in 25 languages. With SDS Manager, employees can access essential SDS information directly from their mobile devices by simply scanning QR code posters in work areas where chemicals are used. This seamless mobile access promotes both safety and regulatory compliance. Our automated data extraction feature lets you effortlessly add SDS files to your library without any manual typing, significantly improving accuracy and streamlining SDS management. Keep your SDS library updated, organized, and ready for quick access in a secure cloud environment.

Chemical Safety provides a complete suite of safety and environmental software applications. GHS Labeling, Safety Data sheets, Chemical Inventory Tracking and Hazardous Waste Management are just a few of the features.

EHS management software is designed to simplify complex business problems. Our implementations are faster, more cost-effective, and more successful than traditional enterprise software systems. Our solution's real value is not its software, but its ability to help you do your job and achieve goals across departments, locations, and continents. Our cloud solutions are easy enough to use by your frontline personnel, but sophisticated enough to allow you to run global, best in class programs right out of the box. VelocityEHS is a trusted source for solutions to manage risk, industrial hygiene and environmental concerns, as well as hazards and incidents. We are the only source of MSDSonline chemical management, Humantech industrial and office ergonomics solutions. We have over 18,000 satisfied customers around the world who trust us to solve their complex compliance problems.

NobleAI helps companies develop better performing, more environmentally sustainable and reliable chemical & materials products. NobleAI believes that materials science and chemical engineering are essential for building a sustainable future and that AI can unlock this potential. NobleAI's science based AI is an intelligent fusion of all available scientific knowledge and novel artificial intelligence techniques, optimized for product design. This combination of data driven insights and scientifically guided designs delivers much higher accuracy with far less training and data. This provides deeper insights with greater transparency, interpretability and scientific fidelity.

FindMolecule, a new online inventory and ELN platform that enables biologists and chemists to find the right molecules, is a revolutionary online platform. It is used by labs around the globe to increase their efficiency. It is great for structure searches, barcode scanning and orders management. The electronic lab notebook is intuitive and the best on the market.

Share and store live analytical data from any technique or data format. ACD/ChemAnalytical Workbook allows you to centralize your analytic data. All data formats and techniques can be managed in one application. A database of analytical data can be created using LC/MS, GGC/MS, 1D and 2D NMR, UV, and IR. Analytical data from all major instrument vendors can be imported, processed, and interpreted. Connect structure(s), interpretation information, and spectra and/or chromatograms. You can search the database using a variety spectral, textual, numerical, and structural criteria. All sample characterization results can be reported from one interface.

All your 1D and 2D NMR data can be processed, analyzed, and assembled. ACD/NMR Workbook Suite provides a complete NMR software program. It offers a complete suite of advanced processing, analysis and databasing functions for 1D and 2-D NMR data from all major vendors formats. With synchronized peak picking, assignment across multiple datasets, you can easily process and analyze NMR data. Verify chemical structures with confidence Analyze and quantify mixtures. Prepare comprehensive reports and publish-ready data. Manage, share, and store NMR spectra that are linked to structures.

Expert algorithms can help you to understand complex structures using experimental data.

The complete software for chemical inventory and laboratory management. LabCup offers complete software management systems for research institutions and laboratories. LabCup offers a wide range of functions, including full chemical inventory software, risk assessment/COSHH and equipment booking. LabCup also provides emergency information. LabCup can be customized to your needs. It is cloud-based and available on any device. LabCup was designed for users to reduce administration and automate processes. LabCup automatically pulls chemical data (SDS and GHS, all synonyms and structures, emergency information and much more) and this data is used throughout the system. Every chemical and item is tracked uniquely by barcode/ID. Multiple processes (including COSHH Risk Assessment, Equipment and Room Bookings, Training Records, Digital Fire Registry, purchasing, radioactives and many more)

IPA can also help analyze small-scale experiments that produce gene and chemical lists. IPA allows for targeted searches on genes, chemicals, and drugs. It also allows the creation of interactive models of experimental system. Data analysis and search capabilities allow for the understanding of the significance of data, targets, or candidate biomarkers within larger biological or chemical systems. The Ingenuity Knowledge Base contains highly structured, detail-rich chemical and biological findings that backs the software. Learn more about QIAGEN Ingenuity Pathway Analysis. Comparison Analysis determines which pathways, upstream regulators and diseases are most important. It can also be used to identify biological functions across time, doses, and other conditions.

ChemInventory allows you to organize your laboratory's chemical inventory. This will reduce the time that your group members spend searching for compounds and allow them to get on with their work. ChemInventory, a cloud-based software that secures your lab's chemical stock, allows you to manage it. Your research group members and you can instantly search for compounds by name or CAS registry number. You can also search by structure or any other custom field. Search results will include information about chemical structures as well as other relevant information.

From materials data to better product faster! Accelerates R&D, scales up, and optimizes manufacturing quality control and supply chain decisions. Use ML guidance to predict outcomes and discover new materials. Get faster and better results. You can build a model as you go. To design cost-effective and robust production lines, test the limits of your model. Models can be used to predict future failures using information from the materials and parameters of the production line. Materials Zone is a platform that aggregates data from independent entities, material providers, factories, and manufacturing facilities and allows them to communicate through a secure platform. Machine learning (ML) algorithms can be applied to your experimental data to discover new materials, create'recipes' that allow you to synthesize materials, analyze unique measurements, and retrieve insights.

The full-spectrum solution for chemical management that meets the needs of researchers, scientists, regulators, and administrators in education and government. Modules include: Web procurement of chemicals and supplies; complete life cycle chemical inventory management and regulatory control; waste management and regulatory compliance; financial management and auditing; resource management and system security. Online ordering with shopping cart feature. Integral product search function to access central stores, stockrooms, and major vendor catalogs. This feature allows you to track every chemical on-site to its exact location, which helps with compliance with environmental and health regulations. Chemical Abstract Database (CAD), to ensure data integrity.

Calculate the physicochemical properties of organic compounds such as boiling point, aqueous solubility and logD, logP, pH, pKa, and other molecular descriptors from chemical structure.

All mass spectral data management and analysis can be done with one software. Quickly identify, distinguish, identify, characterize, and characterize components. ACD/MS Workbook suite is an all-in one package for MS data management. You can process MS, LC/MS and GC/MS data that you have acquired using instruments from any major vendor. Auto-annotate peaks, and associate them with compound structure. Search databases for spectral matches and deconvolute spectra to identify unknowns. Make spectral databases that are easily searchable and shareable.

Khimera is used for calculating the kinetic parameters and thermodynamic properties of microscopic processes as well as transport properties of substances and mixtures in gases, plasmas, and at the gas-solid phase boundary. Researchers and engineers are the primary users of Khimera. They are involved in kinetic modeling, thermodynamic and kinetic modeling, as well as chemical engineering, combustion and catalysis, and microelectronics. Khimera is ideal for multi-scale modeling, providing the link between fundamental molecular characteristics of individual molecules and mesoscale ensemble averaged characteristics of reactive medium: thermodynamic, transport properties, as well as rates and chemical reactions. All models can take quantum-chemical simulations results as input. This allows for the possibility of recovering properties without the need for experimental input.

Chemical Watch is the world's leading provider of independent intelligence and insights for chemical safety professionals. Chemical Watch is the most trusted partner to a global network of businesses, regulators, and other stakeholders. Join the Chemical Watch community today and empower your business. Comprehensive structured product compliance data solution that covers product regulations across all jurisdictions. This includes expert analysis and summaries. Participate in interactive question-and-answer sessions, 'ask an expert' themed networking tables, and informative presentations all from the comfort of home or work. You can network with conference speakers and fellow delegates in our virtual networking areas, just as you would at a live event.

Generate chemical names for structure and create structures from them according to IUPAC rules. It is capable of translating chemical names into more than 20 languages and handles difficult areas in nomenclature.

BIOVIA solutions provide a unique scientific management environment that enables science-based organizations to create and connect biological and chemical innovations that will improve our lives. The BIOVIA portfolio, which is a leader in the industry, focuses on integrating science, experimental processes, and information requirements from all aspects of research, development, quality control, and manufacturing. Capabilities in the areas of Scientific Informatics and Molecular Modeling/Simulation Data Science, Laboratory Informatics Formulation Design, BioPharma Quality & Compliance, Manufacturing Analytics, and Laboratory Informatics. BIOVIA is committed in accelerating innovation, improving productivity, quality and compliance, reducing cost, and accelerating product development for customers across multiple industries. Connect scientific innovation processes and information throughout the product lifecycle.

Multi-technique, vendor-neutral analytical data processing. All data types can be analyzed and reported using one interface. With built-in tools for processing and interpretation, you can quickly extract results. Search commercial or in-house spectral libraries.

NEMS Chemicals provides a simple solution to manage HOCNF (Harmonized offshore Chemical Notification Format). It is a cloud-based solution, so you don't have to install any software. You only need a modern browser to access the service. Oil and gas operators will be able to reduce their workload by using NEMS Chemicals when preparing discharge reports and applications. Chemical suppliers can also benefit from this solution, since it simplifies HOCNF documentation. NEMS Chemicals was developed and is operated by NEMS, in conjunction with our KPD (Chemical Product Data Center). NEMS Chemicals can be used to manage the environmental impact of offshore chemicals. NEMS Chemicals was designed to record information on chemical products, their substances and other related information. This includes physical characteristics, hazard labels, and ecotoxicological properties. The tool allows you to print complete HOCNF Reports.

Screen formulations for product development and sourcing. To identify potential problems and find safer alternatives, use our 23 toxicological endpoints system. Know your company's chemical footprint. Automated management of compliance and certification requirements. A simple interface simplifies data collection, list screening, and chemical hazards assessments. The world's largest Safer Chemistry Knowledge Base contains more than 4,000 Verified chemical Hazard Assessments from Scivera toxicologists. You can create a plan that suits your budget and needs. You can submit or receive chemical reports with redacted information, regardless of whether you are a supplier or brand. This protects intellectual property and provides necessary chemical safety information.

Our machine learning algorithms and APIs can be used to predict experiment results and material properties. You can also manage all your data from one place. Let your data accelerate your research. Built to scale research and scale with your organization. Polymerize is dedicated to accelerating the development of high-performing materials. Our platform provides a comprehensive information system to help you guide your R&D. Upload historical data and past experiments. Get predictions about material properties and formulations. Assess your results and personalize your algorithm. All your data can be managed in one connected workspace. Get more insight from all your data. With one platform, you can promote innovation throughout the organization. A single, unified workspace can drive innovation for all employees. Research can be accelerated together, eliminating silos. Forecast with confidence. All your innovation can be done from one platform.

The integrated suite of intuitive process simulator software from Chemstations increases productivity in chemical engineering projects. Give CHEMCAD NXT a thorough test and see how our process simulator software guides you intuitively through detailed system analysis, design, and reporting. Get CHEMCAD today for free and see how easy it is to simulate complex and simple chemical processes using one intuitive, graphical interface. You can benefit from a range of CHEMCAD training services, including advanced and basic training courses as well as informative videos and webinars. CHEMCAD was created to empower chemical engineers in all industries. To improve their design, analysis, testing, and productivity so they can drive productivity within their organizations. We have a solution for every need, with flexible pricing options. CHEMCAD allows you to meet the ever-expanding demands of the chemical engineering profession.

Chemwatch, a global leader in chemical management and safety solutions, offers a comprehensive set of software and services that streamline chemical management processes. Their platform gives access to the largest database of Safety Data Sheets (SDS) in the world, ensuring that information is up-to date for compliance and safety. SDS management, chemical manifests and registers, risk assessments and labeling are some of the key features. Chemwatch offers software packages such as BackPack GoldFFX and Chemeritus that cater to the needs of small and large businesses. They are available in 49 different languages. The platform integrates with RFID asset-management solutions to enable efficient tracking of non-chemical and chemical assets throughout their lifetime. Chemwatch has over 30 years' experience and serves more than 5,000 companies worldwide, including 20 out of the 50 Fortune 500.

Chemical companies are experiencing transformational changes in their business landscape. Margin pressures, changes in customers' preferences and how they pay for their products, as well as the need to be strategic agile to reduce cycle/lead time in response to market dynamics, are all factors that affect their business. Only frictionless processes, 100% plant availability, maximum reliability, and optimal reliability can guarantee competitiveness in the Chemical industry. YASH's SAP Centre of Excellence, a top SAP Partner, leverages technology and flexible business model to drive innovation and value within your chemical enterprise. Streamline the entire process, from procurement, manufacturing, sales, and financial accounting. Access to a safe and seamless transaction process. Pre-built apps or build custom reports that conform to statutory and regulatory norms. Monitor formulae in real time to reduce control costs and account for input variability.

The smart way to manage your COSHH Risk Assessments & SDS. Software to ensure your chemical safety compliance. We will simply ask you about the products in your inventory. Safety data sheet management made easy. We will work with you to create customized COSHH Risk Assessment templates for your company. Our online platform makes it easy to create chemical safety reports that can be distributed to all employees in your company. Chemdoc is a chemical safety management tool that can save you time and money. Chemdoc gives you control over chemical safety management by sourcing Safety Data Sheets directly from the manufacturer on your behalf. It also provides the tools to complete custom and pertinent COSHH Risk assessments that will be compliant and help to ensure the safety and health of your employees.

The only solution that offers a full range of services. All the chemical information you and your workers need to work safely and sustainably. Send us a list and we'll take care of everything else. We are the only solution to support unlimited users and facilities in accessing SDSs and documents in any location in the world and in more than 128 languages. We will match the product list with the most recent SDS. We will also acquire SDSs from the manufacturer and index the critical data for each SDS. This includes GHS classification and labeling. Our EHS call center, which is renowned for its expertise, is always ready to assist with any issue. From simple SDS requests, to emergency response guidance, or assistance with poison exposures, chemical spills, and other natural catastrophes. Inform employees and downstream customers about potential chemical hazards.

REACH Factory is a cloud-based, all-in-one software platform that supports the chemical manufacturing industry. It consists of an embedded regulatory knowledge database on more than 380 international regulations and 300,000. chemical substances, MAT Factory; an SDS creation/management module, SDS Factory; a chemical risks management and ICPE/SEVESO status modules, SAFE Factory; and a substance trackability in articles module SVHC Factory. This allows you to address multiple issues in one solution without the need for integration and provides control over user access.

We continue to supply platforms for Synthesis & Reaction Prediction and Information Extraction and Cheminformatics to the DeepMatter Group. DigitalGlassware®, DeepMatter™'s innovative cloud-based digital chemistry platform, brings recordability, reproducibility and sharingability to your lab at all stages of the discovery process, from the planning of your reaction to analyzing it. We continue to collaborate with our clients and users to develop cutting-edge software solutions that improve chemical research and inspire scientific workflows. DeepMatter offers a diverse portfolio of products that optimize the design, hypothesis, and synthesis processes. These products enable new compounds such as pharmaceuticals, agrichemicals, and performance chemicals to get to market faster.DigitalGlassware transforms your chemistry into code to improve your productivity in your laboratory.

Vertere's Inventory Manager provides laboratory management solutions including Chemical Inventory, Biological Inventory and Equipment Tracking. Our inventory system uses barcodes for easy tracking, transferring, disposing of containers. Easy to use and powerful system to track documents at either the container or location level. You can manage the Globally Harmonized System classification data of your chemicals and receive GHS compliant labels. Access your inventory from your smartphone or iPad with ease (search, transfer and dispose, adjust amount). Email alerts keep you informed about expiring chemicals and low inventory. To identify your inventory status, delivered with reglists (ie DHS or SARA). This is a valuable tool to ensure compliance.

CHEMDOX® software supports regulatory experts on all aspects of hazardous material management: Chemical Management Safety Data Sheet (SDS/MSDS) Authoring Safety Data Sheet (SDS), Translation - Hazard Labeling GHS Compliance Safety Data Sheets (SDS) Distribution CHEMDOX® supports high quality classifications with strong regulatory contents and includes classification calculators to all included regulations. CHEMDOX® automates and performs many hazardous materials management tasks with database support.

CDD Vault allows you to intuitively organize chemical structures, biological study data, as well as collaborate with external or internal partners via a simple web interface. Start a free trial to see how easy it can be to manage drug discovery data. Tailored for You Affordable Scales with your project team Activity & Registration * Electronic Lab Notebook * Visualization * Inventory * APIs

Datacor ERP is a fully integrated enterprise resource management (ERP) solution that was created by Datacor for the chemical distribution and process manufacturing industries. Datacor ERP connects people, processes, and departments across all operations to integrate the business environment. Process manufacturers have their own features, such as Cradle-to-Grave lot tracking and compliance with cfr21Part 11. Distribution-specific features include rebates, price support (CUPS), and multi-source purchasing.

Automated logbook solution that includes emailing, reminders spell check, attachments, full audit trail and offline capabilities. This software is used for shift-turnovers and rounds/readings, production tracking, environmental and compliance reporting, as well as workflow and production tracking. eLogger replaces disconnected systems and paper log books-collecting, storing and distributing real-time operational information immediately. Our clients include some of the most prominent industry leaders in power generation and electric, gas, and wastewater utilities, water/wastewater treatments, chemical, oil refining and biotech.

MixIT is the next generation collaborative mixing analysis and scale up tool. It allows for comprehensive stirred tank analysis by using plant and lab data, empirical correlations, advanced 3D CFD models, and laboratory and plant data. It combines knowledge management tools with mixing science in an enterprise-wide environment. You can share, update, and share your geometry details, operating conditions and plant measurements with multiple users worldwide. You can design a reactor to achieve the desired mixing efficiency. Compare the performance of multiple reactors by selecting them quickly. Fully automated 3D CFD flow simulations of stirred reactors, including tracer simulations as well as heat transfer analysis, can be performed from analysis to report generation to geometry creation. MixIT is the next generation collaborative mix analysis and scale-up tool. It uses plant and lab data, empirical correlations, and advanced 3D CFD modeling to enable comprehensive stirred tank analysis.

Comprehensive molecular structure drawing. Draw chemical structures and communicate your science.

Software solutions for compliance and safety professionals. You can create your own checklists and track issues in real time. SBN Inspect+ allows you to tailor your inspections to your business's requirements using inspection management software. You can manage your checklist content and share it with your entire organization via our web portal. You will get deep, actionable insights that are based on concrete field inspection data, such as advanced issue tagging and automated notifications. Let us help you create the perfect inspection checklist, no matter if you need to comply with OSHA and ISO regulations. To ensure that you don't waste time collecting data you won't use and to customize your checklists, we offer a variety question types to help you track the data you need.

Uncountable assists R&D scientists in moving from projects and spreadsheets to a complete data management system that the entire team can use. The vendor claims that users can create innovative products using the latest predictive technology built on secure, cloud-based infrastructure. The Uncountable platform is an enterprise solution for experiment and lab management. R&D teams can manage all aspects of their lab from the Uncountable Platform, which includes LIMS and ELN functionality.

To improve your safety and health program, adopt a cutting-edge technology platform. You can transform your safety program and health program with customized algorithms and statistical models. Employees will be able to give feedback and engage in meaningful ways. This will encourage safety efforts and foster employee engagement. Our system allows for simple data collection and enables real time communication that generates conversations aimed to proactively address potential risks. An intuitive analytics platform that integrates all your safety, health, and environmental data allows you to drive effective change. Analyze all information in your safety program to create powerful visualizations and actionable performance indicator that drive continuous improvement.

The interactive Shift Log is now available. Shiftconnector®, tracks and manages all information needed at the time the shift handover takes place. Supervisors have access to all information. You can access reports live at any moment. Management is made easier by direct communication with shift teams. Data in Shiftconnector® can be analysed to identify optimization opportunities and areas of error, resulting in improved business processes. Shiftconnector®, GO connects field workers to board operators via the Shiftconnector platform, for routine actions and compliance administration. The app is available on iOS, Android, and Windows. Workers can report any activity directly from their mobile devices to a central place, regardless of where they are located. It is a huge advantage for workers who use it to perform daily inspection rounds of the plant's environment, safety, and compliance activities.

CMS is a complete chemical management system that includes sales order entry and shipping. CMS uses unique license plate barcode inventory records and direct scale connectivity to ensure unparalleled inventory and manufacturing accuracy.

EUPHOR is a compliance management system that chemical companies use to meet the deadlines for global regulations like REACH 2018. EUPHOR provides an automated alert system, secure data storage, sharing, and an easy-to use dashboard interface. It also offers practical tools for collaboration and project management. EUPHOR is available in both web-based as well as on-premise versions. It's designed to streamline, manage and track REACH compliance projects. It can also be used to comply with chemical regulations. This robust compliance project management tool will be your best choice for compliance program management. Chemical regulations are becoming more stringent around the globe. EUPHOR can help you achieve compliance. EUPHOR manages REACH and other compliance projects and makes it easy for people to work together and track progress towards chemical regulations compliance. Some software for regulatory compliance only provides information.

MolPad integrates a interactive chemistry sketcher in any online learning platform. Open questions about molecular structure, organic chemistry, and other topics can be created that go beyond recognizing the correct answer. MolPad is a low-code environment that allows for dynamic content creation and smart assessment. It can enrich online chemistry education. We have created several solutions to enable students to practice chemical naming, functional group, and Lewis structures in a digital setting. Smart feedback that is based on specific errors can give students more insight than multiple choice questions.

BIOVIA CISPro allows organizations to keep a list of all chemicals and materials at each facility at the container level. They can also track where they are in real time and monitor their usage. You can track unlimited material classes, including reference standards, and add multiple security layers. Individual inventories can be managed separately, but all can be linked to the same company account. CISPro provides all the tools necessary to accurately track and report chemicals, supplies, and controlled substances. It also meets safety and regulatory requirements such as barcode labeling, remote inventory management, and Safety Data Sheet (SDS). Reports are easy-to-create, allowing chemicals to list by location, vendor name, CAS# or formula. In an emergency, it is easy to find hazard information.

This intuitive system is simple to use and allows you to concentrate on prevention while our team manages your inventory to ensure compliance worldwide. PARATOX stands for Simplicity Efficiency and Ingenuity. Access your custom-built library safety data sheets, including 16 sections of GHS, instantly from one system. A team of experts will assist you in all aspects of chemical management. Don't waste your paper binders or Excel spreadsheets. PARATOX is your one-stop shop for chemical management. Paratox labels include a QR code that allows you to instantly access SDS information in an emergency. This will help you save valuable time and effort in crisis management. When creating and printing labels, choose the format and regulations that are most applicable to your business. You can personalize your labels by adding information specific for your company.

Since 1999, we have been developing the most comprehensive chemical management solution in the market, in collaboration with our customers, and our leading experts. iChemistry, our cloud-based solution, is for end users in the supply chain of chemical management. Our software helps you to manage environmental, safety, and health performance, ensure compliance and minimize risk while improving profitability. Create and distribute safety sheets to identify risks, reduce workplace hazards, and prevent accidents. Comply with government regulations such as GHS or REACH. Reduce hazardous chemicals to become more sustainable. You can increase efficiency and control to free up time and resources. You can also access our integrated SDS service, which has one of Europe's biggest databases for safety datasheets. All of our SDS have been digitized so that you can access all the essential information.

LogChain is a platform that facilitates logistics for the chemical industry. LogChain provides manufacturers and operators with real-time visibility and transparency into their trade lanes. This is a significant problem in the logistics and supply chain industry. Each piece of information about a shipment must be manually processed many times. LogChain's logistics platform instantly connects you to all other companies in your trade lane. Businesses can share data in real-time in a controlled and safe manner to reduce their costs and that of all other trade partners, which gives them a significant competitive advantage.

Executing complex processes efficiently for enterprise manufacturers and distributors. Infor M3 is an ERP system for manufacturing and distribution that uses the latest technologies in order to provide a powerful analytics platform and a great user experience. Infor M3 industry solutions, including CloudSuite™, offer industry-leading functionality in the chemical, distribution and equipment, fashion and food and beverage, industrial manufacturing, and apparel industries. To stay ahead of the competition, you need to be agile. Our new capabilities provide improved data-driven insight and streamlined workflows that help you take informed decisions and quick action.

Comprehensive approach to documenting all IPM task data, both chemical and not. PESTlogics creates a history of IPM data so you can recall site-specific data and improve IPM operations. Make IPM a team effort. Connect IPM data across your organization to enable strategic decision-making. Summarize pesticide use in relation to your organization's goals and mission. To evaluate the effectiveness of pest control methods and to get results, monitor them. The more precise the location, the better the data. Quickly review label requirements, especially where products could be toxic for wildlife or other natural resources. Communicate your planned operations easily: where, when and what. Post maps with details about the application to increase worker safety and awareness.