Decoding Complexity: Why Chemical Analysis Is Essential in Every Industry

  1. Introduction

The essay that follows is a study of the function of chemical analysis in today’s industry, and how, by reason of the complication and variety of industrial products, it has grown from simple qualitative tests to the present vast and highly developed technique. To express in detail the ways in which chemistry will maintain and increase its value to industry in the future is impracticable in a single essay, and recourse is had to generalities. The one word may be summed up in anticipation: more precise control in manufacture, the theme underlying all that follows. Precision is the goal of all control, whether for conserving what is good in present practice, or for effecting improvement. Roughly, a process or product is under satisfactory control when it can be reproduced at will in the same form; and it is patent that the possibility of such reproduction is connected with our degree of knowledge concerning the conditions affecting the process or the nature of the product. Hence every advance in control involves an increment of knowledge. The surroundings in which industry operates are in continual flux, and the nature of products desired is influenced by changes in public taste or by the appearance of new materials. So as control becomes more precise, it calls for an increased understanding of the behaviour of the materials treated. In the first part of this essay an attempt is made to trace the evolution of chemical analysis in industry through the various steps which have led to its present importance, and the ways in which analysis is and will be of service in control, are then illustrated by examples taken from the author’s experience in certain industries.

  1. Importance of Chemical Analysis

The importance of chemical analysis in various industries can be a lot to process. The initial reasons for starting analysis or testing may seem quite clear-cut or contentious – to define the functionality, quality, or safety of a material, compound, product, or more frequently nowadays, formulated product. From the beginning of making an idea a reality, or synthesizing a new chemical substance, it is important to know what the substance is, its composition, and ultimately what it will do. Without some form of chemical analysis, answering these questions would be pot luck at best. By understanding what chemical analysis can do and how it can best be used to solve a problem, it is possible to greatly increase efficiency in R&D or quality control, as well as gaining some extremely useful or often crucial results. The concept of quality is often a major factor in driving the need for chemical analysis. Understanding what makes a product good or bad, how to quantify this, and how to maintain acceptable standards are questions that are answered through applied science. In a competitive market, having a higher quality product than a competitor can mean increased market share. However, one bad batch can destroy a quality reputation. The cost associated with quality analysis is outweighed by the cost of failure. Understanding this helps to define the type and scale of analysis required.

2.1. Ensuring Product Quality

Ensuring constant and consistent quality of product is fundamental for successful market penetration and resulting profitability. Quality is customer defined; as such, it is important that industries understand customer requirements as well as the impact on the customer of any proposed changes in product or process. Chemical analysis plays a vital role in meeting customer requirements by providing data to establish that a product is of suitable quality. Chemical analysis is fundamental to establishing the composition of a product and whether it is fit for purpose. Methods such as chromatography and mass spectrometry are used to identify and quantify the components of a sample. This information can then be used to verify the suitability of a product, for example a particular plastic may need a certain additive to make it more robust. Chemical analysis can determine whether the additive is present and to what level. In another example, failure to meet a specification for a lubricant may be attributed to the use of the wrong batch of raw material. By comparing the composition of old and new raw materials using chemical analysis, it is possible to identify the cause of the quality failure. Chemistry is also central to establishing the functionality of products, particularly pharmaceuticals. An understanding of the chemical properties of a drug and its metabolites enables the establishment of a structure-activity relationship, thus enabling optimization and cost reduction in drug development.

2.2. Ensuring Safety and Compliance

Chemical analysis also plays a key role in ensuring product compliance with its specifications. For an in-depth analysis of the manufacture or import of chemical products, regulations are in place at many geographic levels requiring that chemical data be submitted to prove that a product is what the manufacturer claims it to be. This might involve comparisons of the relative abundances of specific molecular isomers or information on specific isotopic composition, both of which would require mass spectrometry analysis for partial or complete resolution. In some cases, an analysis must also be provided to prove the absence of certain elements or chemicals deemed undesirable, in which the nature of the analysis will be a direct detection in a sample.

Methods such as mass spectrometry and atomic absorption are used to determine trace and ultra-trace levels of specific elements in a sample and are widely employed to ensure that the levels of toxic heavy metals in products such as toys, paint, or drinking water do not exceed regulatory limits. An area of growing interest is in the identification of potential genotoxic carcinogens and endocrine disruptors in consumer products. Identification of such compounds relies on a combination of hazard testing and chemical analysis, with the latter providing vital information on the identity and quantity of specific chemicals required for regulatory reporting and product risk assessment.

Ensuring safety and compliance in the production of goods is absolutely critical, given the potential for serious health and environmental consequences. Chemical analysis is an important tool in the identification of both known and unknown contaminants and for understanding the potential toxicity of products used deliberately, such as additives for improved performance. They utilize specially designed tests (some based on rapid physical property measurements) that can screen products for certain chemicals of concern.

2.3. Enhancing Process Efficiency

This is essential in truly understanding the factors affecting the final product. For example, consider the use of a pharmaceutical tablet. By using in-process infrared spectroscopy, a method that can be applied to many systems, a pharmaceutical company can monitor the polymorphic form of the drug in relation to process conditions. Knowledge of how these conditions affect the formation of the desired polymorph can then be used to ensure the product is consistently made with maximum yield. This kind of analysis can often pinpoint the critical factor in a process and creates an understanding to be used in future process development.

Having demonstrated that analytical science underpins all steps in the manufacturing process, it is no surprise that it provides tools for enhancing process efficiency. In a competitive market, it is essential that materials and energy are not wasted, and that the maximum return is obtained from the resources employed. Moreover, modern concerns for the environment focus attention on minimizing the impact of industrial processes in terms of waste, emissions, and safety incidents. These are further reasons why the industrial sector is the largest employer of analytical chemical scientists. One simple way in which chemical analysis saves money and resources is by providing fast and accurate monitoring of the composition of raw materials. Traditional off-line methods of analysis involve a substantial time lag between taking a sample and obtaining results, and this is often not compatible with real-time processing. High-performance liquid or gas chromatography has been called the ‘information-rich’ detectors, and in this context, their real-time applications in process monitoring have provided valuable chemical information in formulations.

2.4. Identifying Contaminants and Impurities

To avoid complications of contaminated products, one has to take preventive steps and early detection of contamination. Preventive actions can be made by determining the source of contamination through inspection of raw materials or formulated products. This could be done by comparing the contaminated product to a product that is known to be clean. Another step can be made by using predictive modeling to assess the risk of contamination in a product and take steps to mitigate risk. Early detection of contaminants, on the other hand, is more difficult due to the need for contaminant-free tools and analytical procedures that must be done at every step of product making. Usually, the detection of contaminants could be done by a sole analytical method or a combination of several methods. Steps of profiling contaminants using chemometrics methods can also be applied to understand the contaminants’ reaction on a product and find the best way to solve the problem.

Contaminations of products often lead to various problems which could be very damaging to the company. For instance, contamination may deteriorate the performance of a formulated product and, as a result, challenge the company’s product quality. If the product is a food or a cosmetic formulation, this could lead the company to customer complaints that might reduce customer confidence in the company’s product and may even lead to a product recall. Recalling a product from the market could be very expensive and consequently impact the company’s profitability. Another example is when contamination leads a polymer product to discoloration or odor, it will make the polymer product unsuitable to be used and, as a result, decrease customer willingness to buy the product. Contaminants of products are very diverse; they could be in the form of impurities, other chemical substances, or even harmful microorganisms. Thus, preventing and identifying contaminants are very crucial to ensure that the product quality remains high.

  1. Types of Chemical Analysis

Quantitative analysis is the determination of the amount of a given element or compound in a sample. It is accomplished through the use of instrumentation. Usually, the sample must go through a preparation stage where it is chemically or physically converted into a form suitable for the instrumental method. Data is collected by measuring a physical property (for example, absorbance of light by a solution, or the mass of a sample) as a function of the amount of analyte present. This data is then processed to obtain the amount of analyte present in the sample. Data processing might involve a simple as direct comparison to a standard curve, or a complex as a multivariate analysis. Usually, the last step in a quantitative analysis is to compare the results to specifications of purity and determine if the sample is suitable for its intended purpose.

Qualitative analysis determines what elements are present in a compound. Although clustered almost exclusively around the collection of data on the varied forms of matter, it is an important base for many forms of chemical analysis. In qualitative analysis, the nature of a sample, especially the identity of its constituents, is determined. This is accomplished by comparison of the sample to known compounds. The comparison is based on the way the substance behaves and what types of reactions it undergoes. The goal is isolation of individual elements or groups of elements. Usually, this necessitates removal of a large number of components of a mixture by a process such as extraction. The last step in qualitative analysis is the detection of the constituents.

3.1. Qualitative Analysis

Qualitative analysis is the determination of what elements are present and the form in which they are present. Qualitative analysis is always the precursor to quantitative analysis. What this means is that qualitative analysis looks at what elements are in a given substance; it does not try to determine the amount of the elements. It is often said that qualitative analysis is like detective work; much like a detective tries to find out who was where and when, a qualitative analyst tries to determine what elements are present and in what quantity before moving on to quantitative analysis. Due to the vast number of elements (and possible forms of a given element), qualitative analysis is done in a systematic manner, often using the process of elimination to determine what is present in a given sample. This involves testing the sample for certain defined properties, often forming a precipitate or performing a reaction unique to a particular element or group of elements. If the test is successful in producing a defined result, it can be said that the presence of the element is confirmed. If the test is negative, then the analyst has information on what the element is not and can move on to the next test. Overall, the primary attribute of qualitative analysis is simply finding out what is present in a given sample.

3.2. Quantitative Analysis

The second type of quantitative analysis is wet chemical analysis. This process is called wet chemical analysis because it involves chemical reactions performed on the sample that are either in a liquid solution or can be dissolved in solution. During the 20th century, wet chemical analysis was the main method of quantitative analysis. In recent times, instrumental methods have become more reliable and less expensive. This has caused a decline in the use of wet chemical analysis in industry, and it is no longer a commonly offered service at commercial analytical labs.

The second type of organic elemental analysis is desiccation. This method is a simpler method used to determine only the mass percent of a single element in a compound. An example of desiccation analysis is the determination of the calcium content of a mineral. This information would be useful in industry to determine the effectiveness of the mineral in calcium supplementation.

Organic elemental analysis is a process used to determine the mass percent of carbon, hydrogen, and oxygen in a compound. This information can be used to determine the empirical and molecular formulas of a compound. The first type of elemental analysis is combustion analysis. During combustion analysis, a compound is burned in the presence of excess oxygen and the combustion products are trapped and removed. By comparing the masses of the combustion products to the original compound, the masses of the elements can be determined. High temperature methods such as Dumas combustion are used when elements such as nitrogen, sulfur, and halogens are also of interest. This is because compounds containing these elements may decompose in a normal combustion process, resulting in inaccurate analysis.

Quantitative analysis is a chemical analysis process in which the quantity of the constituents in a sample is determined. There are two types of quantitative analysis used in the lab. The type of analysis depends on the facility of the analyst and the type of equipment available.

3.3. Elemental Analysis

The most common methods for elemental analysis are mass spectrometry, X-ray spectroscopy, CHN elemental analyzer, and atomic emission spectrometry. In mass spectrometry, a sample is being ionized and then the ions are separated based on their mass-to-charge ratio. Then, a detector is used to detect different types of ions and to record the relative abundance of each atomic mass. This data is then compared with the standard atomic mass value and the type and abundance of isotopes of an element could be determined. This method has high sensitivity and can be used for all types of compounds.

Chemical analysis can be classified into two types. The analysis that determines the presence of one or more elements in a compound is called qualitative analysis. On the contrary, the analysis that determines the amounts or proportions of the elements in a compound is called quantitative analysis. A good understanding of the amount or proportion of each element in a compound is essential because it affects the success or failure of the synthesis of a compound. A method that tells us the amount of an element in a compound is important in many industries such as pharmaceuticals, food, or semiconductor. This is because in these particular industries, the quality of a product is very important and the quality is often defined by the composition of the elements in the substance.

3.4. Spectroscopic Analysis

Electromagnetic radiation in the UV-Vis and infrared region is a popular tool in analytical chemistry, and many atoms and molecules provide information regarding their electronic and molecular structure, as well as their environment through absorption or emission in these regions. UV-Vis spectroscopy is concerned with the excitation of atoms or molecules to higher energy levels and their subsequent return to the original states in the UV and visible regions. Electronic transitions occur in organic and inorganic molecules when they absorb radiation in the UV-Vis region, and the wavelength of the light determines the amount of energy absorbed and which type of transition will occur. UV-Vis spectroscopy can provide information about the electronic and molecular structure of organic molecules, and has applications in both qualitative and quantitative analysis.

Spectroscopic methods are based on the interaction between light and matter. It is the study of the absorption, emission or scattering of electromagnetic radiation by atoms or molecules. Electromagnetic radiation is a form of energy that exhibits wavelike behavior as it travels through space. There are many different types of electromagnetic radiation including gamma rays, X rays, ultraviolet (UV), visible radiation, infrared radiation, microwaves, and radio waves. When electromagnetic radiation interacts with atoms or molecules, it can excite the atoms to higher energy levels. After absorption, the atoms or molecules may lose the energy in order to return to the original ground state, emitting radiation of a characteristic frequency. This then can be measured to provide information regarding the energy levels in the atoms or molecules. Alternatively, radiation may be scattered without a change in energy level. Each of these interactions of electromagnetic radiation with matter provides information about the atoms or molecules and is the basis of different types of spectroscopy.

3.5. Chromatographic Analysis

Chromatographic analysis is a very popular and extremely effective form of separating and analyzing mixtures into their individual components. While it is a very powerful tool for studying complex mixtures, it is prevalent in the study of biological and chemical systems. The general idea of the process has remained the same since its inception, although the technology and the scale of the analysis have undergone radical changes. Essentially, for the separation of a sample to take place, it must be in the form of a mobile phase where it will be run over a stationary phase. These phases can take on many forms depending on the scale and the nature of the analysis and could range from a complex setup involving a series of columns to a simple piece of paper. As the sample travels over the stationary phase, the components within it will have different affinities to the two phases and an equilibrium will be formed. This means that they will travel at different speeds and become separated. Static chromatographic methods involve the sample remaining on the stationary phase and have limited use.

  1. Techniques Used in Chemical Analysis

In mass spectrometry, a sample is vaporized and ionized in order to separate out isotopes of an element based on the weight of each individual isotope. The ions will then go through a magnetic field and be separated by the ratio of charge to mass. By detecting the deflection, how much it deflects, and the amount of ions at each deflection, a mass spectrum is produced which can be used to determine the identity and relative abundance of an element in a sample. There are many applications of this type of analysis. One example is the analysis of lead isotopes found in natural waters in order to determine the sources of lead contamination. Another example is the use of stable isotopes to determine the origin of complex mixtures in environmental chemistry, the carbon cycle in biological systems, and metabolic pathways in biochemistry. Mass spectrometry can be used to separate and identify specific compounds as well. High resolution mass spectrometers can determine specific organic compounds based on accurate mass measurement and isotopic abundance. This is useful, for example, in the determination of pollutants in food, drugs, or environmental samples. An emerging application of mass spectrometry is the molecular imaging of biological tissues in order to characterize the spatial distribution of a compound or biomolecule in complex mixtures.

4.1. Mass Spectrometry

Mass spectrometry has become an important tool in the discovery and analysis of proteins expressed in complex biological systems. It is a versatile technique that can be used to help characterize the protein of interest and also to help define protein modifications. There are several ionization methods that can be used, but the most common method is electron impact. In this procedure, the sample is injected into an ionization chamber and exposed to a beam of high-energy electrons. This ionizes the sample by imparting an electron, and the sample enters the mass spectrometer in cation form. The ions are then sorted according to their mass-to-charge ratio. The most common type of analyzer used is the quadrupole, which can isolate an individual ion based on its mass-to-charge ratio. The ions then hit a detector where a current is produced and measured to give the relative abundance of an ion. Often, the ions will need to be fragmented to provide information about the sample. This occurs when the ions collide with a neutral gas. Information about the mass of the fragmented ions can give information about the structure of the original molecule. A tandem mass spectrometer involves two stages of mass selection, in which the first analyzer is used to isolate and fragment selected ions, and the second analyzer is used to analyze the fragments.

4.2. Nuclear Magnetic Resonance (NMR)

Recent years have seen an enormous expansion of NMR applications in chemical research. In addition to availability of instruments there have been significant advances in NMR methodology. A major step has been the development of multi-nuclear spectrometers and cryoprobes, allowing routine NMR studies of carbon-13 and various other relatively sensitive nuclei. These are particularly important for the study of complex natural products and biomolecules where much of the “heteroatom” substitution can be. Furthermore, NMR can now be treated as an essentially non-destructive and quantitative analytical tool. This has been seen through the development of NMR techniques such as NOESY, DOSY, and saturation transfer which permit analysis of molecular structure and dynamics.

The NMR experiment involves placing an organic compound in a strong magnetic field (the magnetic fields experienced by the nuclei on various atoms within the molecule are not all the same and can be described as Bo) and irradiating it with radio waves of an appropriate frequency so that transitions can occur between the nuclear spin states. The absorbed frequency is measured and related back to the ‘shielding’ experienced by the atom in the molecule to yield information on its environment. By measuring the energy (heat) that is necessary to change the spin states, information also can be gathered on the spacing of energy levels between the spin states. This technique is known as relaxation spectroscopy and by using it and an array of complex NMR pulse sequences it is possible to obtain a large amount of structural and dynamic information for a sample.

The term nuclear magnetic resonance encompasses both the experimental method and the physical behavior of nuclei in magnetic fields. NMR has become an enormously important application for determining the structure of organic compounds in solution and the study of their behavior. This has been the result of a number of technical NMR advancements and the still growing realization of the pivotal role of molecular structure in understanding and explaining chemical behavior.

4.3. Gas Chromatography (GC)

The power of GC comes from its ability to perform dual separations. If sample components have reasonable differences in their distribution coefficients (ratio of concentration in stationary to mobile phase) between the two phases, the relative amounts emerging from the column will be different, leading to separation. Individual components can be identified from the time taken for them to emerge from the column, and detection has become so sophisticated that subnanogram sensitivities are routine. This is the so-called gas-liquid chromatography, in which the mobile phase is a gas and the stationary phase is a high boiling liquid that coats the surface of an inert support.

Gas chromatography is a type of chromatography used in chemical analysis. GC uses a flow of gaseous mobile phase through a stationary phase, which can be packed into a column or spread as a thin layer on an inert support. What is important to know here is that the mobile phase is a carrier for the sample. Preparing a sample for GC involves its injection into the flow of the carrier gas. Sample components are separated based on their differing abilities to distribute themselves between the two phases, i.e., partition, into which more later. The sample must be volatile or made volatile during the injection. High temperatures are generally used, and these sometimes cause chemical decomposition of the sample, adversely affecting the accuracy of the analysis. But a wide range of columns are available whose efficiency increases with temperature, and so work can be tailored to the volatility and heat stability of the sample.

4.4. Liquid Chromatography (LC)

Liquid chromatography (LC) is a separation technique for the identification of individual components in a mixture. It has become highly automated and is widely used. This is partially because it gives good separation of non-volatile components with only a small quantity of sample and can be performed on the same equipment as is used in GC. The separation is achieved by distributing the components to be separated between two phases: a stationary phase which is a liquid or a solid supported on an inert material, and a mobile phase which is a liquid. The mobile phase may be delivered to the column by pumping, or by high pressure or electro osmosis. The sample is introduced into the stream of the mobile phase. The components partitioned between the two phases will equilibrate at different rates and so will elute from the column at different times, thus causing separation. The consequent analysis of the effluent can be achieved by various different methods, the most common of which are UV/Visible absorption spectroscopy and mass spectrometry.

4.5. Fourier Transform Infrared Spectroscopy (FTIR)

One of the most powerful modern methods of analysis available today involves the Fourier transform of an interferogram, FTIR. The resulting spectrum represents the distribution of a sample’s absorbance of IR radiation as a function of frequency (or wavelength) and is unique to each material. This IR fingerprint technique has a number of advantages: basically everything has a unique IR spectrum, the instrumentation is easy to use, the sample preparation is generally straightforward and the results are very reproducible. Quantitative information can also be obtained about the sample providing that the relevant IR absorptions are not too weak. Often overlooked, but extremely valuable, is the fact that most sample holders are transparent to IR radiation and so can be analyzed within them. This is a significant benefit to many, particularly those in industry, as a sample can often be extremely messy and the holder will prevent the substance coming into contact with any instrumentation. Also, IR spectroscopy is completely non-destructive and can be used to analyze samples in-situ. FTIR has become a routine and invaluable tool in industry for the analysis of unknown materials and for failure analysis in conjunction with other analytical methods.

  1. Applications of Chemical Analysis in Different Industries

In recent years, there has been an increasing trend in preventative medicine. This is also known as prophylaxis, and it is a type of therapy that operates in the prevention of an illness or disease before it occurs. One of the methods employed in prophylaxis involves the use of drugs. These drugs may not necessarily be a treatment for a specific disease but will contain active substances that could aid in disease prevention. An example would be the use of estrogen replacement therapy during menopause with the aim of preventing osteoporosis. Such therapy will require monitoring to assess its efficacy and to detect the occurrence of adverse biochemical changes. This is a spin-off of treatment monitoring, and it is in the best interests of the consumer if the drug is monitored using the same methods of analysis expected for treatments of specific diseases.

The process of chemical analysis is most widely recognized across industries for its identification and quality testing of substances in the pharmaceutical industry. It assists the researchers in their attempts to produce a product of predicted activity and selectivity. It is also used to provide data about a drug and how it works. Its active ingredient can be isolated and identified, and impurities can be traced. These impurities can be found in both the organic and inorganic materials used to formulate a drug, and these can affect the overall quality. Consequently, methods of both qualitative and quantitative analyses are used. The former is used to identify what quality of a substance is present, and the latter tells us how much is present. This type of analysis is used to test all drugs, in all forms, for example, tablets, creams, injections, etc., regardless of their complexity. Chemical analysis is an FDA requirement for all approved drugs, and so the pharmaceutical industry’s reliance on such methods will continue to increase.

5.1. Pharmaceutical Industry

Chemical analysis then plays several key roles in pharmaceutical science to aid decision-making and to solve problems. These can be summarized as the acquisition of data to understand the properties of drug substances or pharmaceutical systems, the identification and solving of problems related to quality, and the provision of an evidence base for decisions on issues such as formulation changes.

Any changes in manufacturing processes are tightly regulated, and often changes to the formulations of generic drugs have to be proven to have the same biological activity as the original product. This is paralleled by the requirements for new drugs, where the safety and efficacy must be proven. The net result is that there is a heavy emphasis on understanding the chemistry of drug substances and the relationship between chemical structure and biological activity. This emphasis ensures that drug products are ideal candidates for chemical studies, and that the results of chemical analysis are often crucial to decision-making.

Before discussing specific applications, it is important to gain an overall picture of the role of chemical analysis in pharmaceutical science. Essentially, pharmaceutical science and engineering is concerned with the design, action, and formulation of drug products. The scope of these activities ranges from the isolation and structural characterization of natural substances with medicinal potential to the quality control of final drug products. At all stages, a key objective is to relate the properties of substances to their biological activity or to understand and control the biological activity itself.

Just as complexity affects workflow in the lab, it affects a company’s operations, and finding solutions to that complexity requires that analysts delve deeply into the nature of an industry. In every industry, the key outcome of any chemical analysis is to gain detailed information about a substance and to use that information to generate an understanding of the system under study. This is particularly true in the pharmaceutical industry, and this section will concentrate on this industry to illustrate the many different ways that chemical analysis is used to solve problems and to generate an understanding of complex systems.

5.2. Food and Beverage Industry

At the heart of all research that contributes to the production of safe and wholesome food and drink items are the key considerations of hygiene and microbiological safety. In the case of the analysis of these contaminants, chemical analysis has a vital role to play. A common approach is to use chromatographic techniques to separate complex mixtures of contaminants in order that they may be identified and/or quantified by a variety of spectroscopic methods. High-performance liquid chromatography (HPLC) is widely used for the determination of a range of contaminants in food and drink products. Typical examples include the determination of organic acids, sweeteners, and artificial colors in beverages, and the analysis of preservatives and antioxidants in many different food and drink items. The results from such analyses can be used to isolate and quantify specific components from the complex mixture in order to gain a clearer understanding of how the contaminants have arisen and how they may be removed or prevented from occurring at a later date.

In the food and beverage industry, the requirements for chemical analysis are as rigorous as in the pharmaceutical industry. This is because the consumer has the right to expect that all food and beverage products put on the market will be wholesome, pure, and safe to eat and drink. The production of safe and good quality food and drink products that comply with consumer demand and expectations is no accident. It requires carefully planned and monitored work that is based on a sound scientific understanding of the raw materials, the process, the storage, and the distribution of the end products.

5.3. Environmental Monitoring

The only way to assess such organic compounds in the environment is to use solid-phase techniques for isolation and pre-concentration, followed by speciation analysis using atomic absorption and inductively coupled plasma methods. This can then give a clear picture of the extent of organic tin compounds in the environment and enable an assessment of its effects and a strategy for remediation.

An example of this is the current research into the effects of Tributyltin (TBT) compounds which, though now banned, were used as anti-fouling agents on ships. TBT is highly toxic to aquatic life, but its breakdown into more toxic compounds of organic tin means that its effects are significantly detrimental long after its use has ceased.

It is possible to assess the impact of such chemicals using tests on soil, water, and the atmosphere. However, even though the effects of individual pollution incidents can be readily ascertained, the cumulative effects of long-term low-level discharges are often difficult to assess in an ecologically relevant time-scale. This is because such chemicals are often difficult to identify in the environment, due to chemical interactions and breakdown into other compounds.

Environmental monitoring is an essential aspect of nearly every industry. Complex chemical analysis is required in order to adequately assess the impact of industrial activity on the environment. In some cases, an ‘end-of-pipe’ solution may be viable, but in many cases, it is preventative measures that need assessing. These involve the use of a wide range of chemicals, some of which may have an adverse effect on the environment.

5.4. Petrochemical Industry

Therefore, because it is so important to have a defined toxicological profile, the need for suitable analytical techniques is vital. Chemical analysis can provide the toxicological data that the petrochemical industry requires by first determining the chemical identity of a substance and then giving quantitative results for the amounts of harmful substances present. This provides the safety information that is required for workers handling the substances, and safety exposure limits can be set. Studies have shown that lower and upper safety limits exist for both workers and the community when dealing with toxic substances. These exposure levels can be monitored by comparing the results from routine chemical analysis of samples in the working environment and biological monitoring data collected from urine or blood samples.

The petrochemical industry is an important yet high-risk industry. A complex mixture of hydrocarbons derived from natural gas and petroleum produces a wide variety of fluids and other products. The majority of compounds in CCD are obtained from elastomers, polymers, waxes, and lubricating oils. These materials are defined as complex chemical substances in comparison to low molecular weight hydrocarbons, as they consist of many isomeric forms and differing functional groups. The complexity also stems from the fact that these materials have a wide variety of end uses, which can have differing toxicological properties. It is well understood that the mere handling of these chemicals may produce a toxic event for personnel or the community. Much research is now focusing on chronic health effects, from which there has been increasing pressure from the general public and regulatory bodies.

5.5. Forensic Science

Forensic science is basically the application of a broad spectrum of sciences to answer questions of interest to a legal system. This may be in relation to a crime or to a civil action. Chemical analysis is almost universally involved in the examination of physical evidence, and a large proportion of the techniques of chemical analysis can be used in the examination of physical evidence. All too often, evidence is submitted to the forensic science provider that has not been clearly identified as to the questions that the legal system is asking. Also, in many instances, evidence is not submitted but should be, and in other cases, submitted evidence is not examined in a manner which would yield the maximum information. These situations are particularly prevalent in some of the ‘traditional’ services of forensic science, i.e. body fluid examination for the diagnosis of a disease which is causative in a crime or of head of hair and fiber comparisons. All these are essentially problems of definition, and most are amenable to solution by the application of methods of chemical analysis. In forensic science, as in other fields, there is an increasing need for ‘industrial support’ in terms of analysis of materials, method development and validation, and expert interpretative opinion. This is a broad area that will not be further defined, and it has considerable potential for the development of services both to the public and private sector. Raising too many questions is a vice of the communication process between client and provider. However, the question is the key to effective problem-solving and to science itself. High-quality research aimed at discovering new knowledge is but one limb of science. The application of the scientific method to the solution of problems formulated by others is a higher level of attainment and one which is generally the aim of the forensic scientist.

  1. Challenges and Limitations of Chemical Analysis

6.2. Instrumentation constraints can vary according to the techniques and available modernity. Limitations of the older techniques are sometimes due to economic considerations. Calibration and detection limits can often affect the analysis of low levels of an element. A good example is atomic absorption, as it generally has poorer detection limits and relative simplicity in comparison to inductively coupled plasma methods. Time can be a factor because some analyses are more time-consuming than others. This problem can usually be resolved by the analysis of more samples and can often be the reason why certain minerals or trace elements in the Earth’s crust have little known data. High pressure and temperature conditions can also pose a problem for certain techniques and an environment that deviates the norm from room conditions in general.

Sample preparation is usually the bottleneck in many chemical analyses. Choice of sample, and its subsequent preparation (drying, grinding, chemical digestion, etc.), can all have dramatic effects on the amount or even identity of the element(s) of interest. These effects are often unpredictable and may render the sample useless. For example, the problem of obtaining a representative sample is a major source of error in taking environmental samples. Often the material to be analysed is located in an inhomogeneous environment. Even pure substances can present problems, such as the determination of trace elements in high-purity iron or copper. In this case, the problem is how to obtain an aliquant of the material that is truly representative: that is, one in which the trace element is uniformly distributed. Incorrect samples are a waste of time and resources for all stages of analysis. Accurate and precise analytical results will be of little value if it cannot be related back to a representative sample. Unfortunately, sample preparation is not Mo$ ssbauer’s strong point, due to things like surface contamination and the need for the sample to be in a thin, flat, single phase. These limitations in sample preparation restrict the full potential of even the most powerful techniques. And in many instances, sample preparation techniques for trace analysis are still in the development stage.

6.1. Sample Preparation

Sample preparation is a necessary step taken before the actual chemical analysis. It may be considered one of the most vital steps in analytical procedures, as the results obtained later from the analysis will greatly depend upon the quality of the sample. Steps involved in sample preparation can be anything from simply transferring the sample in its existing state into an analytical apparatus to a series of chemical manipulations to alter the sample. An example of the first instance would be using a pH meter to measure the pH of a soil slurry, whereas an example of the latter would be the clean-up of a complex mixture of organic compounds using solid phase extraction. Although there are myriad types of sample preparation methods, they are all designed to accomplish one thing: to create a sample that is suitable for analysis from an initial sample that may not be. This can be anything from removing an interfering substance to fully dissolving a sample in a suitable solvent. It is known that the use of improper sample preparation methods, especially in the field of modern liquid chromatography/mass spectrometry, can lead to irreproducible results and instrument downtime. This results in increased costs and time in the long run, even if it does seem to save time in the initial instance.

6.2. Instrumentation Constraints

Complex mixtures, for instance, contaminants in water, may have components present at a wide range of concentrations. It may be very difficult to identify specific components and to decide when the analysis is ‘complete’. Failure to resolve a component of interest from the rest of the mixture or from other similar components is a common problem in chemical analysis. High molecular weight compounds or compounds with very high or low polarity may not be readily separable or may be damaged during the separation process.

Yet not all mixtures can be analyzed by any technique. In general, qualitative analysis is much more advanced than quantitative analysis, and the implicit assumption in the idealized models of chemical analysis outlined above is that it is feasible to attempt to identify and quantify all components of a mixture. In many situations, it is not cost-effective nor technically feasible to attempt a complete analysis.

Instrumentation constraints provide a classic example of the observation that while chemical analysis can supply infinite information, the information gained is always limited by the systems employed. There is a bewildering array of separation, detection, and identification techniques available to the analytical chemist. For example, gas chromatography can be combined with mass spectrometry, nuclear magnetic resonance, and infrared spectroscopy. Each of these techniques may subsequently have many different instantiations. All analytical systems, however, will have some finite capacity to resolve and identify components of mixtures, to measure quantitatively, and to do so in a reasonable time frame. For the analytical chemist, this will be the rate at which information can be extracted from the system.

6.3. Complexity of Analyzing Mixtures

A mixture is defined as two or more different compounds which are chemically joined together. A pure substance has a unique melting point and boiling point. A mixture has a range of melting and boiling points. Mixtures’ physical properties can differ from the original compound. The main categories of mixtures are homogeneous and heterogeneous mixtures. A homogeneous mixture is uniform in composition, whereas a heterogeneous mixture is not uniform in composition. An example of a heterogeneous mixture is oil and water. If you let oil and water stand for a while, the two substances will separate. This occurs because oil and water are two distinctly different substances, and since oil is hydrophobic (doesn’t mix with water), the water simply sticks to itself and doesn’t mix with the oil. The water molecules surround the safflower oil, forming new hydrogen bonds between water molecules. The hydrophobic parts of the water molecules are pushed to the surface, where they are attracted to other water molecules via hydrogen bonding. This results in an increase in the height of the water level. This was observed when 10mL of water was poured into oil. After the water had bonded sufficiently to the oil, the mixture was heated in an attempt to fry the safflower oil. The water bubbling can clearly be seen in fig 1. This occurs due to the fact that the boiling point of water is much lower than the boiling point of oil, and thus the water is converted to vapor and boiled out of the oil.

6.4. Cost and Time Considerations

For detailed and definitive chemical or structural information, there is simply no quick and cheap alternative to modern chromatography or spectroscopy, which are hallmarks of chemical analysis. A typical chromatography or spectroscopy method might take 1 hour per sample with costs per analysis around 10-20 euros. This is still far cheaper and quicker than the equivalent level of information obtainable from modern microscopy and surface analysis techniques. An imaging technique might have an analysis time of 2-6 hours per sample at a cost of around 50 euros per hour. One must always consider the opportunity cost of analysis, i.e. the cost of doing one analysis as opposed to doing something else. This is particularly important in problem solving where analysis is a means to an end, and in product development where time saved in reaching a decision or developing a new material can have high value.

Cost is always a significant factor for the extensive testing in product development, problem solving, and quality control. Analysis time and costs for any technique are dependent on the level of detail required for a particular problem. Often, the less expensive and quicker techniques can provide sufficient information to solve a problem. It is human nature to be thorough, and a common trap in analysis is to spend too much time and money studying a problem. The correct approach when dealing with industrial analysis is to continually assess the information value of the additional analysis relative to the cost of doing it. Often, marginal techniques can be more time and cost-effective. This is especially true for techniques involving long analysis times, complex sample preparation, and/or high levels of expertise requirements.

  1. Future Trends in Chemical Analysis

As the demand for more and higher quality data increases, there is a growing need for automated sampling and analysis. In addition to fulfilling the need for higher data quality, automation can provide safer working conditions by removing the analyst from the potentially hazardous environments. Robotics provides a means for high throughput and relatively inexpensive analysis. With the recent development of artificial intelligence software, the lab of the future may be fully automated, and completely devoid of human presence except for maintenance of the instruments.

Currently, the use of chromatographic techniques, particularly in the area of separation science, is the most widely used methodology in analysis. This is due to the fact that separations are often the most complex portion of an analysis, and chromatographic separation techniques, which provide for good resolution and high sensitivity, are the most effective. In addition to separating analytes prior to detection, there has been a significant effort to develop hyphenated methods that allow for detection of a variety of analytes in very complex matrices. These methods involve separation techniques coupled with detection methods such as mass spectrometry or nuclear magnetic resonance. During the next decade, the development of higher resolution separation techniques, and more sensitive and selective detection methods will continue to be a major thrust in the advancement of chemical analysis.

7.1. Advances in Instrumentation

The routine application of powerful techniques like HPLC, mass spectrometry, NMR, and various types of spectroscopy has been greatly facilitated by the development of powerful computers and the use of the internet. For example, the ability to compare a library mass spectrum with that of a compound just analyzed, or to download an NMR spectrum from a remote server, has made interpretation of the data far easier. Simulation techniques based on the use of AI are likely to make possible the interpretation of complex spectra, such as those obtained with a mass spectrometer, without the need for a reference spectrum. This is important in situations where reference spectra do not exist, as with many biological samples, or where the compounds in a mixture are not known. In effect, the ability to measure a given property will be separated from the ability to interpret the result. The latter will often be possible in a different place or at a different time from the former.

The last thirty years have seen unprecedented advances in the field of chemical analysis. Many of these have been driven by the development of new instrumentation. The goal has been to make measurements more sensitive, more selective, and faster. Sensitivity is often crucial to the ability to make a measurement at all, as in the detection of a pollutant in water or of a drug in the blood. Selectivity can save time by avoiding the need for time-consuming sample clean-up and separation procedures. Speed is always a consideration in a production-line or real-time monitoring situation. In this section, we consider some general trends in the development of chemical instrumentation and their likely impact on the practice of analytical science.

7.2. Automation and Robotics

Automation of sample preparation and data collection is a logical step for many analytical processes, particularly for the simpler and more repetitive of tasks. Automation improves precision and accuracy for many tasks, particularly data collection, as it eliminates the human errors that are often associated with tedious tasks. Data processing and handling can often be considerably sped up, particularly with the advent of machine learning and AI, described in section 7.4.

In chemical analysis, the tasks range from sample preparation (diluting, filtering, stirring), to data collection and processing. Automation in the lab is not a new concept, however in the past, robots have been expensive and custom built, making them generally unsuitable for all but the most high throughput of tasks. This is changing, and now there exists a greater selection of robots on the market, and they are becoming increasingly cheaper, making them a viable alternative for labs with modest analytical tasks.

Automation and robotics are the driving forces behind the changes that are occurring in chemical analysis. Automation is the technology of doing work with little or no human intervention. The main driver for automation in industry has been to increase productivity and throughput and/or to replace labor in an effort to lower production costs. To this end, a vast array of robots and machines have been produced which are capable of performing a wide variety of tasks.

7.3. Miniaturization of Analytical Devices

When comparing with conventional systems, miniaturized devices have improved ease of use. These devices have significantly decreased the cost, size, and time of analysis, thereby making the “measure and control” of the target analytes much more accessible and efficient. Because most of these do not require highly trained individuals to operate and maintain them, the overall cost for analysis decreases and the device can be deployed in remote locations. For example, a medical analysis can be done at a patient’s bedside, radioactive contamination in remote areas can be monitored, etc. These devices have also shown excellent performance in terms of sensitivity, selectivity, accuracy, and precision. And over time, it is expected that reliability will reach that of conventional systems.

Nowadays, these miniaturized devices are being used in a variety of fields like medicine, defense, environmental monitoring, and industrial process monitoring. These miniaturized devices can potentially bring analysis to samples in the field, monitor environmental conditions in real time, and analyze samples that are too small for transport to a laboratory.

A well-known concept about the modern world is “making it small and compact”. Almost all the devices we use on a day-to-day basis can be categorized under this concept. Here we are discussing how it emerged in the field of miniaturization of analytical devices.

7.4. Integration of Artificial Intelligence

Artificial intelligence (AI) is “the study of how to make computers do things at which, at the moment, people are better”. AI has had a tremendous impact on many areas of human endeavor. Indeed, AI techniques have now been used to automate a variety of laboratory instruments, leading to smart and intelligent analytical instruments. Smart and intelligent analytical instruments are able to facilitate and improve decision-making related to product quality, process control, and maintenance. In the next decade, it is likely that much of routine analysis will become more automated. AI techniques will also have a major impact on the interpretation of complex data sets into information that is useful for decision making. We can envisage the routine use of intelligent software assistants providing expert advice to chemists and other decision-makers in industry on the results of exploratory analyses. An example would be providing advice on the significance of a pattern in a chemical fingerprint or the outlying results of a batch process. This will lead to faster problem-solving and better decision-making.

  1. Conclusion

Considering that chemical analysis is developing and advancing in technology, any field that requires chemical analysis can benefit from the new developments discussed in this article. The pharmaceutical companies seeking new drug formulations can use partial characterization techniques such as NMR and mass spectrometry to get a better understanding of the drug substances and contaminants. NMR is being used to help determine the relative effectiveness of a new drug by comparing peak integrations with known standards and also used to confirm the crystal structure of a new drug to ensure its efficacy and safety. Environmental scientists can also benefit from using mass spectrometry. High-resolution mass spectrometry can be used to precisely determine the mass of an organic compound to help identify the compound’s structure and to also confirm that a specific organic compound is not present at levels harmful to the environment. Also, discussed was the development in chemical imaging and its benefits to many industries. The Faraday Discussion text on challenges in chemical reaction imaging stated that “Chemical imaging is an interdisciplinary approach that seeks to develop and use imaging tools and data to provide a better understanding of chemical systems.” With the new development and use of molecular level chemical imaging, many industries can gain a better understanding of chemical processes and materials which can lead to improved products and cost savings. Simulation and modeling have a wide application and the effectiveness of it is being improved. With the development of new software and tools, understanding of chemical processes can be greatly improved. The use of simulation and modeling was discussed in relation to impurity profiling of pharmaceuticals, and chromatographic techniques are a useful tool in obtaining information for models. In conclusion, with ongoing developments in chemical analysis, it is clear that many industries can benefit greatly. New techniques provide higher quality information and more detailed information which can lead to improvement of processes and products, and with the effectiveness of information increasing, cost savings can be made.