Sharif Digital Repository

In recent years, comprehensive two-dimensional gas chromatography (GC×GC) have emerged as a powerful technique suitable for the separation of complex mixtures because of their higher resolution and higher peak capacity. The invention of GC×GC is a milestone development in chromatographic history. However, one of the main challenges in chromatography and especially in GC×GC is related to the difficulty on the analysis and interpretation of the enormous amount of data obtained in these cases. In this context, resolution, identification and quantification of target compounds in the presence of interferences are issues which have a great importance and not totally solved yet. The present... 

In recent years, chromatographic technique as one of the most important analytical techniques have been developed for the analysis of complex samples. Hyphenated chromatographic techniques such as liquid or gas chromatography combine separation and spectroscopic detection technique to exploit the advantages of both and they have attracted attention of chemists to analyze complex mixtures. However, inadequate separation challenges still exist especially in the analysis of complex samples. Therefore, two-dimensional chromatographic systems such as comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS) have been proposed for the analysis of complex samples due to their... 

In this study, a new strategy based on chemometrics and extraction method of Quick, Easy, Cheap, Effective, Rugged and Safe (QuEChERS) combined with dispersive liquid–liquid micro-extraction (DLLME) in addition gas chromatography-flame ion detector (GC-FID) has been developed for the determination of ten pesticides in complex samples (such as tap water and milk).In this regard, experiments were designed, modeled and optimum condition was achieved by using central composite design (CCD), backward multiple linear regression (MLR) and Nelder-Mead simplex optimization. On this matter, 36 experiments for 5 extraction factors in 5 levels were generated. Also, multi-response optimization using... 

The purpose of this study was to investigate the capability of Isotopic Ratio Mass Spectrometry (IRMS) in the detection of four common natural plant frauds in saffron, namely Marigold flower, Safflower, Rubia and Saffron Style. For this purpose, first natural saffron isotopes were analyzed and used to investigate fingerprints of carbon-13 and nitrogen-15 isotopes by Elemental Analyzer Isotopic Ratio Mass Spectrometry (EA-IRMS) and carbon-13 isotopic ratio of saffron components by Gas Chromatography Isotopic Ratio Mass Spectrometry (GC-C-IRMS). Then, according to the isotopic behavior of the original saffron, they were sampled to form a mixture of saffron that is representative of the... 

The emerging field of “metabolomics” focuses on investigating into the changes of low-molecular-weight – less than 1500 Daltons – molecules, or metabolites, and it has significantly developed in the field of detecting diseases, particularly cancer in recent years. Regarding the importance of breast cancer (BC), especially among women, developing simple, trusted metabolic approaches are crucial. In the present work, utilizing multivariate class-modelling techniques combined to nuclear magnetic resonance (NMR) in order to predict breast cancer based on analyzing the blood serum of healthy and BC patients is presented. To do so, using 42 blood samples, 18 BC patients and 24 healthy individuals,... 

These days, food authenticity has become a major challenge because food health directly affects human health. The importance of authenticity is highlighted when we are faced with foods with higher nutritional and economic value. Saffron is an important example of spices because in addition to having food coloring and flavoring properties, it also has numerous health benefits, but it has limited production and high price. Therefore, with the options available and cheaper to be replaced. Thus, among the various spices, cheating in saffron has the fourth place. Hyperspectral Imaging (HSI) has been developed for food safety industrial applications. This technique combines spectroscopy and... 

With the expansion of the pharmaceutical market and the increasing likelihood of distributing substandard medicines, it is necessary to develop methods for rapid, timely, and non-destructive analysis. These methods should enable the assessment of qualitative features such as the amount of active substance and the homogeneous distribution of materials at various stages of drug manufacturing. In this regard, numerous studies have been conducted using spectroscopy and hyperspectral imaging, particularly in the visible and near-infrared regions. The challenge here is that active ingredients in medicine and excipients look very similar in this region. They're usually white powders, and the weak... 

Fast, non-destructive and reliable methods for food authentication purposes have been deemed important in recent years. The hyperspectral imaging technique (HSI) is a powerful method in this field, allowing the study of different features such as size, color, texture. Comprehensive interpretation is crucial, and utilizing chemometric methods enhances data interpretation. Rice is a vital and strategic food source for nearly half of the world, with Asia, particularly Iran, being a leading producer and exporter. Various types of rice fraud exist, including the mixing of high-quality and low-quality varieties, sold at a high cost. The present project aims to determine the geographical origin and... 

Breast cancer is one of the most known types of cancer. About every eight women, one woman will suffer from one of the types of malignant tissues during her life. Diagnosing this type of cancer in the early stages is an important matter and can lead to full recovery. Therefore, one of the challenges in this field is the emergence of a fast method with high sensitivity to diagnose this disease in its early stages. Currently, biopsy is the standard method for breast cancer diagnosis. However, there are some drawbacks to this method. For instance, in order to detect the tumor margin, all breast tissue must be removed, which causes all breast tissue, including healthy tissues, to be removed.... 

Hyperspectral imaging (HSI) has gained attention because it offers many benefits: it requires minimal sample preparation, is non-destructive, highly accurate, and provides detailed spatial information. However, the large amount of data it generates leads to high computational costs. To handle this and extract useful information from HSI data, various machine learning and chemometrics methods have been developed in recent years. This study aims to use a U-shaped deep neural network (U-Net) to classify hyperspectral imaging data in the 400-1000 nm wavelength range. The goal is to authenticate and detect adulterations in saffron, a valuable product. This method preserves the spatial information... 

In recent years, studying of biological tissues by mass spectrometry imaging (MSI) has been considered due to its selectivity in identifying different compounds in biological tissues, no need for sample preparation, and the possibility of creating the distribution map of these compounds. The complexity of biological tissues due to their heterogeneity, the large volume of data generated, and the effects of competition of other species for ionization in MSI experiments have doubled the importance of using chemometrics to interpret these data. The aim of this work is to quantitatively study Chlordcone as a carcinogenic pesticide and to extract its spatial distribution pattern in mouse liver... 

Today, with increasing concerns about the health of food and its effects on human health, ensuring the quality of food has become a big challenge for regulatory institutions. This issue is more important in the case of foods that have high nutritional and economic value. Among different food items, saffron is especially important due to its low production rate and high economic value. In this research, a new approach based on the diffusion liquid-liquid microextraction method (DLLME) along with gas chromatography-flame ionization detector (GC-FID) combined with chemometrics techniques has been developed to measure the amount of two pesticides in saffron. In this regard, in the extraction... 

In recent years, with increasing spills of oil and related petroleum products in the marine environment , the need for source identification of crude oil is increasing rapidly. Oil spill can have serious biological and economic impacts. There are many oil tankers on the surface of the sea and 0.68х109 kg crude oil spilled into soil per year . The source identification of oil spills can be a considerable challenge so these studies analytically and environmentally are important. The purpose of this study was to provide an update of the state-of-the-art of oil fingerprinting techniques to demonstrate the use of a rapid, inexpensive and useful technique for distinguishing between crude oils. In... 

Recently, the use of mass spectrometry imaging (MSI) has been introduced as a powerful tool to study the compounds in biological and environmental samples. The lack of need to sample preparation have made it possible to quantify and qualify these compounds in complex matrix such as biological matrices. This technique will also allow analyzing the compounds in a very wide mass range and precise structural information this method gives leads to employ this method widely for quantification and qualification of wide variety compounds. Accuracy and precision of results obtained by this method beside unique information it gives about system lead to wide use of this method in scientific... 

Our lives are redefined by the constant emergence of new products that are easier, smarter and faster to use than their predecessors. Enabling this evolution are advances in miniaturization that have produced smaller mechanical, optical, and electronic products and devices. In the field of analytical chemistry, portable and handheld devices are now commercially available for a wide range of spectroscopic techniques. One of the most important applications of portable spectroscopic devices is in determining the authenticity of food. Nowadays, the development of a low-cost, fast and non-destructive method that can be implemented in the entire food supply chain has become a research field of... 

In recent years, comprehensive two-dimensional gas chromatography (GC×GC) has been widely used, especially in the separation and measurement of complex mixtures, due to its features such as higher peak capacity and better resolution in separation than usual chromatography methods, which the mixture analysis of polycyclic aromatic hydroarbons (PAHs) compounds have been targeted in this study. One of the main challenges in this field is the large amount of data and the qualitative and quantitative interpretation of the resulting data. Therefore, the identification, separation and quantitative measurement of species in this field is important, especially in the presence of interference in the... 

The need to measure the authenticity of food has always been an important concern of many countries. Since food fraud can cause serious problems, every year, much research is conducted in the field of food authenticity all over the world. Milk among dairy products and orange juice among fruit juices are two categories of widely consumed beverages all over the world, therefore they are exposed to various frauds from the manufacturers. Frauds such as adding water to milk and preservatives such as hydrogen peroxide, formaldehyde, and sodium hypochlorite are common frauds that are added to milk to increase its volume and storage time. Among the common cases of adulteration in orange juice, we... 

In this study, a multivariate-based strategy was developed for simultaneous determination of thirteen carcinogenic polycyclic aromatic hydrocarbons (PAHs) in water samples using gold nanoparticles (AuNPs) as solid-phase extraction (SPE) sorbent combined with gas chromatography-flame ionization detector (GC-FID). The extraction technique is based on the strong affinity between citrate capped AuNPs and PAHs. Furthermore, characterization of AuNPs was performed by UV-Vis and TEM techniques. A rotatable central composite design (CCD) combined with multiple linear regression (MLR) was used for designing the extraction procedure and developing models using the GC peak areas of 13 PAHs. Also,... 

The use of hyperspectral images to detect food fraud has become popular and it is necessary to develop chemometrics methods for analyzing the data from these images. Additionally, food authenticity has become a major challenge, and the focus of this thesis is on developing multivariate methods in chemometrics to extract useful information from data obtained from food authenticity verification using hyperspectral imaging (HSI). This thesis consists of six chapters. In the first chapter, a brief introduction to the fundamentals of hyperspectral imaging and food authenticity verification is presented. In the second chapter, the data structure of these images and chemometric methods including... 

In recent years, chromatographic techniques as one of the most important analytical techniques have been greatly developed from instrumentation and data volume point of views. On the other side, multivariate curve resolution (MCR) techniques as a branch of chemometrics have potential for the analysis of multivariate and huge data sets. In addition, MCR methods have been developed very fast in these years and their potential have been shown in the analysis of different types of chemical data. Thus, combination of sophisticated chromatographic techniques (e.g. gas chromatography-mass spectrometry (GC-MS) or comprehensive two-dimensional gas chromatography (GC×GC)) with MCR techniques can be...