Deep Data Applications

Quantum Level Insights

The success of the chemical applications depends on the availability, choice, and quality of the required datasets. Fundamental information, e.g., datasets from quantum chemistry, often leads you to achieve an innovation.

Our Deep Data cover a wide range of information from properties to quantum level data of chemical compounds, which are applicable for most of the chemical applications including AI development, drug design & discovery, QSAP/SQPR modeling, toxicity prediction, etc. Some of the key industrial and R&D areas are listed in Figure 1 below.

Key Industrial and R&D Areas Using Our Deep Data
Figure 1. Key Industrial and R&D Areas Using Our Deep Data

Our goal is to deliver a large amount of the fundamental information of chemical compounds, i.e., chemical big data with quality and integrity, as simple and fast as possible. We prepare the datasets in the format you request and send you the download link by email, which helps saving your time to search for and collect the data. Please refer to the “how to obtain Deep Data page” for details. View How to Obtain Deep Data

Examples of the available datasets from our Deep Data for each area are provided below:

Chemical AI

Chemical AI (Artificial Intelligence) has largely been used to accelerate drug design and discovery, which has remarkably been extended to other applications including molecule property prediction, molecule design, retrosynthesis, and chemical reaction prediction.

Collecting a large amount of quality data is critical for chemical AI developments. Our Deep Data cover a wide range of thermo-physicochemical, thermodynamic, transport, analytical, and pharmaceutical properties. Quantum chemical data such as HOMO/LUMO molecular orbital energies and high-quality 3D molecular descriptors such as electrostatic descriptors are also available.

Acquiring large-scale datasets for your AI developments could be easy and fast when you use our Delivery plan. We prepare the datasets as you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Drug Design and Discovery

Big-data-driven drug developments have greatly been evolving in recent years, while collecting a sufficient amount of data is frequently too time-consuming.

Besides the basic 2D molecular descriptors (such as topological descriptors and molecular fingerprints) and the property data (such as logP and solubility), more fundamental data such as quantum chemical data become more and more important.

Our Deep Data cover a wide range of properties including Drug-Likeness, Lipinski Alert Index, LogP, and LogS as well as the 2D molecular descriptors. Especially, fundamental datasets based on quantum chemistry such as molecular orbital energies and electrostatic descriptors are also available.

Obtaining sufficient datasets for your drug design may not be time-consuming anymore when you use our Delivery plan. We prepare the datasets as you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Renewable Bioenergy

Bioenergy technologies enable the reuse of carbon from biomass and waste streams into reduced-emissions fuels for transportation, bioproducts, and renewable power.

Biofuels converted from biomass such as biodiesel have highly different compositions from the traditional fuels. Obtaining thermo-physicochemical, thermodynamic, transport, and analytical data of the hydrocarbons included in such fuels are frequently infeasible, which is not the case anymore when you use our Deep Data.

Our Deep Data cover over 670,000 hydrocarbon compounds included in the biodiesel, providing essential information for industrial applications. The information on the compounds included in other fuels such as gasoline, jet-fuel, and diesel are also available.

Acquiring the property and spectra data of your hydrocarbon compounds can be simple and fast when you use our Delivery plan. We prepare the datasets as you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Flavor & Fragrance Compounds Design

While the flavor & fragrance industry is a world market worth multi-billion dollars, the design of flavor & fragrance compounds has largely been relying on the experience and knowledge of experts.

More scientific and systematic approaches such as computer-aided molecular design and data driven machine learning have become hot in recent decades, which requires a variety of structure and property data for a large number of molecules.

Our Deep Data provide a large-scale dataset including thermo-physicochemical, thermodynamic, and transport property data such as normal boiling point, flash point, solubility parameter, viscosity, vapor pressure, and liquid density as well as molecular structure data optimized by quantum chemical calculations and molecular descriptor data. Especially, high-quality quantum chemical datasets including molecular orbital energies and electrostatic descriptors are also available.

Obtaining the datasets for a large number of compounds may not be time-consuming anymore when you use our Delivery plan. We prepare the datasets as you request and deliver it by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Combustion Kinetics

The design of efficient, low-emission combustion processes in compliance with climate goals requires in-depth information on molecular properties and reactions of conventional, bio-derived, and synthetic fuels.

The thermo-physicochemical, thermodynamic, and transport property data of hydrocarbons are therefore essential but frequently unavailable. Especially, the data of radical compounds involved in the combustion reaction mechanism are rare to find, which makes it difficult to develop detailed mechanistic kinetic models.

Most of the property data required for the combustion kinetic modeling such as enthalpy, entropy, Gibbs free energy, heat capacity…, etc., are available from our Deep Data for about 1 million hydrocarbons. In particular, about 400,000 radical compounds’ data are currently available, which are increasing on a continuous basis. Per your request, we can process your custom compounds and prepare the data you need in case unavailable in our current database.

Acquiring the data of your hydrocarbon and radical compounds could be easy and fast when you use our Delivery plan. We prepare the datasets as you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Chemical Safety & Management

The data for chemical safety and management are essential not only to keep staff and workers safe but also to do most of the chemical manufacturing businesses under REACH (Registration, Evaluation, Authorization and Restriction of Chemicals) and/or TSCA (Toxic Substances Control Act).

Among the various data requirements, physical and chemical properties are frequently difficult to find especially when the desired compounds are relatively new compared to the traditional compounds.

Our Deep Data cover many of the physical and chemical properties including boiling point, flash point, flammability, surface tension, viscosity, density, thermal conductivity, vapor presser and pharmaceutical data such as logP and logS.

Obtaining the data for your business chemicals could be simple and fast when you use our Delivery plan. All you have to do is to request the data and we prepare the datasets in the format you prefer and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

QSAR/QSPR Modeling

For decades, QSAR (Quantitative Structure Activity Relationships) and QSPR (Quantitative Structure Property Relationships) methodology has been applied in many fields of chemistry, chemical engineering, drug design, biotechnological, environmental chemistry, and toxicology.

The use of high-quality descriptors such as 3D descriptors and, more importantly, quantum chemical descriptors often leads to a remarkable achievement of the QSAR and QSPR modeling, while calculating those descriptors for a large number of molecules is frequently too difficult and/or time-consuming.

Our Deep Data provide not only the 3D descriptors such as 3D-MoRSE, WHIM, and GETAWAY descriptors, but also the quantum chemical descriptors such as electron affinity, ionization potential, and HOMO-LUMO energy gap. The thermo-physicochemical, thermodynamic, transport, analytical, and drug properties as well as many other 2D descriptors are also available.

Acquiring the data for your business chemicals could be easy and fast when you use our Delivery plan. We prepare the datasets in the format you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Toxicity Prediction

As the traditional in vitro and in vivo tests are laborious, time-consuming, expensive, and even involve animal welfare issues, computational approaches such as QSAR and machine learning, in chemical toxicity prediction have widely been accepted in recent decades.

The probability of choosing toxic compounds could remarkably be reduced when the computational approaches are used before conducting the in vitro and in vivo tests. In particular, computational models based on physicochemical and structural properties of compounds can even predict desired compounds before their synthesis, while acquiring the required datasets for a large number of compounds often difficult and/or too time-consuming.

Thermo-physicochemical, thermodynamic, transport, analytical, and pharmaceutical properties as well as structural properties based on a large-scale of molecular descriptors are available from our Deep Data. Particularly, high-quality quantum chemical datasets such as HOMO-LUMO energies, electrostatic descriptors, electronegativity, and total energy are also available, which frequently leads to a remarkable performance in predicting of chemicals.

Obtaining the data for a large number of compounds could be easy and fast when you use our Delivery plan. We prepare the datasets in the format you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Analytical Chemistry

Analytical chemistry has played critical roles in the understanding most of the chemical science and applications including biomedical applications, environmental monitoring, quality control of industrial manufacturing, etc.

Recent trends regarding the number of publications and patents over various chemistry research areas have showed that analytical chemistry integrating AI (Artificial Intelligence) is the greatest with the highest growth rates. While the data demand increases tremendously in recent years, acquiring the instrumental data may not always be straightforward. It could be difficult to find when the compounds are not well known enough or laborious, time-consuming, and/or expensive when the instrumental analysis is performed.

Our Deep Data provide IR (Infrared), NMR (Nuclear Magnetic Resonance), and VCD (Vibrational Circular Dichroism) spectra for more than 3.6 million chemical compounds. Per your request, we can process your custom compounds and prepare the data you need in case unavailable in our database.

Acquiring the spectra data for a large number of compounds could be easy and fast when you use our Delivery plan. We prepare the datasets in the format you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Reaction Kinetics

Chemical reaction kinetics are critical in not only understanding the mechanisms of the reactions but also designing the reactors and the related equipment of the chemical plants.

Data such as enthalpy, entropy, Gibbs free energy, and heat capacity of chemical compounds are required, which are frequently unavailable when the compounds involved in your reaction are not well known enough. Experimental determination is often laborious, time-consuming and/or expensive.

The property data required for the reaction kinetics tasks are well covered by our Deep Data. Currently, data for more than 3.6 million compounds are ready for your work, which are increasing on a continuous basis. Per your request, we can process your custom compounds and prepare the data as you need in case not available in our database.

Obtaining the property datasets could be easy and fast when you use our Delivery plan. Simply inform us of what you need. We will prepare the datasets in the format you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Reactor Design

Chemical reactor has always been considered as the heart of chemical processes as it is the only unit to produce the products in the chemical plants.

Various data of chemical compounds including thermo-physicochemical, thermodynamic, and transport properties are essential, which are too frequently unavailable when the compounds involved in the reactions are not well known enough. Determining those properties by experimentation is frequently laborious, time-consuming and/or expensive.

Data such as viscosity, thermal conductivity, enthalpy, entropy, Gibbs free energy, and heat capacity of chemical compounds are all available in our Deep Data. Currently, datasets are available for more than 3.6 million compounds, which are increasing on a continuous basis. In case the data you need are not available in our database, we can process and prepare your custom data.

Acquiring the datasets could be easy and fast when you use our Delivery plan. Simply let us know what you need. We will prepare the datasets in the format you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.

Chemical Process Design and Simulation

Chemical process design is the most important and core for the success of any chemical plant. For this reason, chemical engineers are highly respected and are called as owners of the process.

A variety of data including flash point, flammability limit, boiling point, vapor pressure, viscosity, thermal conductivity, enthalpy, entropy, Gibbs free energy, and heat capacity of chemical compounds are required, which are usually provided as a built-in database of a process simulation software such as Aspen Plus. It is, however, frequently the case that the built-in database does not contain the compounds you need, which make it difficult or even impossible to proceed the simulation task.

Our Deep Data provide not only most of the data required for the chemical process design, but also the IK-Cape file to be loaded into your process simulation software in case the built-in database does not contain the compound you need. Our IK-Cape file makes your simulation work straightforward, which requires a few clicks only.

Obtaining the datasets and/or the IK-Cape file could be easy and fast when you use our Delivery plan. Just let us know what you need. We will prepare the datasets in the format you request and send you the download link by email.

Complete list of Deep Data available per single chemical compound and categorized compounds list are available for your review.