Deformulation
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Deformulation refers to a set of analytical procedures used to separate and identify individual components of a formulated chemical substance.J. W. Gooch, Analysis and deformulation of polymeric materials: paints, plastics, adhesives, and inks, Springer, May 31, 1997.S. Narayan, S. Thanedar, Overview of polymeric materials deformulation (1996) Technical Papers, Regional Technical Conference - Society of Plastics Engineers, pp. 125-128.M. L. Bruck, G. F. Willard, The Art and Science of Paint Deformulation, Metal Finishing, 104 (9), pp. 23-24.W. Hea, G. Cheng, F. Zao, Y. Lin, J. Huang, R. Shanks, Spectrochimica Acta Part A, 61 (2005) 1965–1970. Deformulation applies methods of
analytical chemistry Analytical chemistry studies and uses instruments and methods to separate, identify, and quantify matter. In practice, separation, identification or quantification may constitute the entire analysis or be combined with another method. Separati ...
and is often used to obtain
competitive intelligence Competitive intelligence (CI) is the process and forward-looking practices used in producing knowledge about the competitive environment to improve organizational performance. It involves the systematic collection and analysis of information from ...
about chemical products. Deformulation is related to reverse engineering; however, the latter concept is most closely associated with procedures used to discover working principles of a device or a designed system through examination and disassembly of its structure. The term, reverse engineering, has become specifically and almost exclusively linked to the field of software engineering;Eldad Eilam, Reversing: Secrets of Reverse Engineering, Wiley, Indianapolis, 2005Andrew Huang, Hacking the Xbox: An Introduction to Reverse Engineering, Xenatera, 2003 whereas, deformulation is a term more applicable to the field of chemical manufacturing. Deformulation of a multicomponent chemical mixture may occur in several contexts, including the investigation of causes of chemical product failure, competitive benchmarking, legal inquiry to obtain evidence of patent infringement, or new product research and development. Depending upon this context and upon the level of information sought, the requirements of analyses for deformulation may differ.R. Chen, A. M. Tseng, M. Uhing, L. Li, J Am Soc Mass Spectrom 12 (2001)55–60. Deformulation processes typically require the application of several analytical methods, and the selection of methods is dependent upon the degree of confidence required in the results. Methods of deformulation also have similarity to methods of
forensic chemistry Forensic chemistry is the application of chemistry and its subfield, forensic toxicology, in a legal setting. A forensic chemist can assist in the identification of unknown materials found at a crime scene. Specialists in this field have a wid ...
in which analytical procedures may be applied to discover the causes of material failure or to resolve a legal question.


Deformulation related to intellectual property rights

In The United States, federal law recognizes a legal practice for the study of an item in hopes of obtaining a detailed understanding of the way in which it works for the purpose of creating duplicate or superior products without the benefit of having the plans for the original item. The studied item must first have been legally obtained, not stolen or otherwise misappropriated.Craig L. Uhrich, The Economic Espionage Act—Reverse Engineering and the Intellectual Property Public Policy,7 Mich. Telecomm. Tech. L. Rev. 147 2001. The purpose of intellectual property protection is to provide incentives to invest and to advance the collective knowledge. It is felt that deformulation or reverse engineering helps to educate and promote healthy competition. It is considered to be a learning tool which provides a path to making new, competitive products that perform better and at lower cost than what is currently on the market. Deformulation is often considered along with benchmarking, patent mapping, and other competitor intelligence gathering processes as a means of conducting day-to-day business.P. Samuelson, S. Scotchmer, The Law and Economics of Reverse Engineering, The Yale Law Journal, 111, 1575-1663 April 10, 2002. Other countries may have different conceptions about intellectual property rights and about legal allowances for deformulation or reverse engineering of items. For information concerning the legal status of deformulation practices in other countries throughout the world it is advisable to consult with an expert on intellectual property law.


Deformulation procedures

A preliminary zeroth order analysis may be performed to answer fundamental questions about the nature of the unknown material. Methods that might be used for the preliminary analysis include spectroscopic methods, such as infrared spectroscopy or x-ray fluorescence spectroscopy. The results of the zeroth order characterization of the material inform subsequent choices in later stages of analysis. A formulated chemical mixture may contain multiple phases, such as suspended or emulsified material. A first-order analysis of the material may involve the separation of phases. Centrifugation, extraction, and filtration are examples of methods which separate material in different phases. Centrifugation is effective to separate phases that differ in density. Extraction is effective to separate immiscible liquid phases. Filtration is effective to separate dispersed particles that are sufficiently large in size to be trapped in a filter. This initial separation may require the selection of appropriate solvents to either dissolve solid components or to act as a diluent for liquids. The quantitative determination of phases is often determined gravimetrically. Once separated, each material phase is itself a chemical mixture to be further analyzed. A second-order analysis of each phase will typically involve a selection among available analytical methods to further separate these components. Analytical methods used on liquid phases might include distillation or one of a variety of chromatographic separation methods.
Distillation Distillation, or classical distillation, is the process of separating the components or substances from a liquid mixture by using selective boiling and condensation, usually inside an apparatus known as a still. Dry distillation is the heat ...
separates the components of a liquid mixture according to differences in their boiling points. Chomatography separates components of a liquid or gaseous mixture according to differences in retention time as the mixture interacts with a stationary phase. Individual components thus separated can then be identified by a variety of detection methods, including
infrared spectroscopy Infrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or function ...
, Raman spectroscopy, mass spectrometry, and
nuclear magnetic resonance Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a ...
spectrometry. Methods used to further analyze solids might include thermal analysis (such as
thermogravimetric analysis Thermogravimetric analysis or thermal gravimetric analysis (TGA) is a method of thermal analysis in which the mass of a sample is measured over time as the temperature changes. This measurement provides information about physical phenomena, such ...
or differential scanning calorimetry), x-ray diffraction to characterize crystalline solids, microscopy,
pyrolysis The pyrolysis (or devolatilization) process is the thermal decomposition of materials at elevated temperatures, often in an inert atmosphere. It involves a change of chemical composition. The word is coined from the Greek-derived elements ''py ...
, combustion analysis, or surface spectroscopic methods. In some contexts further stages of analysis of the separated components may be required. The active ingredients of a formulated chemical product that differentiate it from another similar material may include proprietary ingredients or specific functional additives.J. C. J. Bart, Additives In Polymers: Industrial Analysis And Applications, Appendix II, John Wiley & Sons Ltd, 2005. Such ingredients that play a key role in the performance of the material in an application may require a third-order analysis to more completely characterize them. Some examples of functional additives include
surfactants Surfactants are chemical compounds that decrease the surface tension between two liquids, between a gas and a liquid, or interfacial tension between a liquid and a solid. Surfactants may act as detergents, wetting agents, emulsifiers, foaming ...
,
emulsifiers An emulsion is a mixture of two or more liquids that are normally immiscible (unmixable or unblendable) owing to liquid-liquid phase separation. Emulsions are part of a more general class of two-phase systems of matter called colloids. Although ...
, dispersants, adhesion promoters, leveling agents, dyes and
pigments A pigment is a colored material that is completely or nearly insoluble in water. In contrast, dyes are typically soluble, at least at some stage in their use. Generally dyes are often organic compounds whereas pigments are often inorganic compoun ...
,
antioxidants Antioxidants are compounds that inhibit oxidation, a chemical reaction that can produce free radicals. This can lead to polymerization and other chain reactions. They are frequently added to industrial products, such as fuels and lubricants, ...
,
preservatives A preservative is a substance or a chemical that is added to products such as food products, beverages, pharmaceutical drugs, paints, biological samples, cosmetics, wood, and many other products to prevent decomposition by microbial growth or by ...
, and optical brighteners. Practically every type of chemically formulated product is associated with its own formulary of likely functional additive choices that can fulfill some critical role in performance. Deformulation may thus require both a breakdown of material composition and also identification of the functional role of key ingredients.


Examples of chemical product types and functional additive types

{, class="wikitable" , - ! Formulated chemical product !! Possible functional additives !! References , - , Laundry detergent , , surfactants, bleaching agents, defoamers, enzymes, corrosion inhibitors, fragrances, thickening agents , , H. Waldhoff (Ed.), R. Spilker (Ed.), Handbook Of Detergents Part C: Analysis, Marcel Dekker, 2005 , - , Offset lithographic ink , , driers, waxes, antioxidants, rheology modifiers, lithography additives , , R. H. Leach, C. Armstrong, J. F. Brown, M. J. MacKenzie, L. Randall, H. G. Smith, The Printing Ink Manual 4th ed.,Blueprint, 1988, pp. 308-361.T. Kondo, E. Kanada, U. S. Patent 7,732,616, Lithographic Ink Additives. , - , Interior house paint , , pigments, extenders, initiators, chain transfer agents, coalescing agents, wetting agents, freeze-thaw stabilizers , , T. J. S. Learner, Analysis of Modern Paints, Getty Publications, 2004, pp. 20-29.E. Jablonski, T. Learner, J. Hayes, M. Golden, Conservation Concerns for Acrylic Emulsion Paints: A Literature Review,Tate's Online Research Journal. August 2004, Issue 2. , - , Laminating adhesive , , colloidal stabilizer, anionic surfactants, nonionic surfactants, chain transfer agents, plasticizers, humectants , , E. E. K. Eisenhart, B. A. Jacobs, L. C. Graziano, U. S. Patent 6,180,242, Laminating Adhesive Composition, John Wiley and Sons, 2005. , - , Automotive engine oil , , pour point depressants, viscosity modifiers, anti-oxidants, detergent inhibitors, anti-wear additives, friction modifiers , , R. F. Haycock, A. J. Caines, J. E. Hillier, Automotive lubricants Reference Book, second edition,. , - , Solder mask , , photoinitiators, reactive diluents , , P .L. K. Hung, M. L. Lavach. U. S. Patent 4,614,704, Stable UV curable compositions comprising triphenyl phosphite for forming solder mask coatings of high cure depth. , - , Carbonated beverage , , preservatives, acidulants, sweeteners , , D. P. Steen, P. R. Ashurst, Carbonated Soft Drinks: Formulation and Manufacture, Blackwell Publishing, 2006. The analytical determination of a functional additive has particular problems associated with it. The concentration of a functional additive may be low compared to other ingredients; therefore, it may be difficult to detect. Proprietary ingredients are especially difficult to correctly identify. The functional role of a key component may not be obvious upon inspection. A key ingredient may be undisclosed by the maker of the material, but rather kept as a
trade secret Trade secrets are a type of intellectual property that includes formulas, practices, processes, designs, instruments, patterns, or compilations of information that have inherent economic value because they are not generally known or readily ...
. Careful study of trade literature and patent filings associated with the manufacturer may aid the analyst in the characterization.


References

Analytical chemistry Business analytics