Raman spectroscopy in experimental oral carcinogenesis: investigation of abnormal changes in control tissues

Oral cancer is a major cause of mortality in South Asian men owing to rampant tobacco abuse. Cancers are also reported in non‐tobacco habitués, especially women, attributed to chronic irritations from irregular/sharp teeth, improper fillings, and poorly fit dentures. Conventional screening approaches are shown to be effective for high‐risk groups (tobacco/alcohol habitués). Raman spectroscopy (RS) is being extensively explored as an alternate/adjunct tool for diagnosis and management of oral cancers. In a previous Raman study on sequential oral carcinogenesis using hamster buccal pouch model, misclassifications between spectra from control and carcinogen [7,12‐dimethylbenz(a)anthracene (DMBA)]‐treated tissues were observed. Histopathology of some control tissues suggested pathological changes, attributable to repeated forceps‐induced irritations/trauma during animal handling. To explore these changes, in the present study, we recorded spectra from three different types of controls – vehicle control (n = 45), vehicle contralateral (n = 45), and DMBA contralateral (n = 70) – exposed to varying degree of forceps handling, along with DMBA‐treated pouches (n = 70) using a 14‐week carcinogenesis protocol. Spectra certified on the basis of histopathology and abnormal cell proliferation (cyclin D1 expression) were used to build models that were evaluated by independent test spectra from an exclusive set of DMBA‐treated and control animals. Many DMBA‐contralateral, vehicle‐control, and vehicle‐contralateral spectra were identified as higher pathologies, which subsequently corroborated with histopathology/cyclin D1 expression. Repeated forceps‐mediated injuries/irritations, during painting and animal handling, may elicit inflammatory responses, leading to neoplasm. The findings of the study suggest that RS could identify micro‐changes. Further, RS‐based in vivo imaging can serve as a promising label‐free tool for screening even in the non‐habitué population where conventional screening is shown to be not effective. Copyright © 2016 John Wiley & Sons, Ltd.     

Near infrared Raman spectroscopic characterization of blood plasma of normal,oral premalignant and malignant conditions—a pilot study

The metabolic end products from cells/tissues that are released into the circulating blood stream and any changes in their level because of pathological conditions may be used as markers in disease diagnosis. Raman spectroscopy has been exploited to characterize the biomolecules present in the blood plasma of clinically confirmed normal group, premalignant (Oral Sub Mucous Fibrosis) and malignant (Oral Squamous Cell Carcinoma) at 784.15 nm. Raman spectral signatures show relatively less intense Raman bands of phenylalanine, lipid and antioxidant beta carotene but higher intense bands for proteins, DNA base components and amino acids (tyrosine and tryptophan) for malignant group than that of normal group. However premalignant group possess high intense Raman bands for amino acids (tyrosine and tryptophan) at 830, 1020 and 1620 cm⁻¹ and protein peaks at 913, 978 and 1646 cm⁻¹ when compared to that of malignant and normal group. Principal component analysis coupled with linear discriminant analysis (PCA‐LDA) yielded a diagnostic sensitivity of 96.3% and 91.2%, and a specificity of 80.0% and 96.7% in the classification of normal from premalignant and normal from malignant, respectively. This indicates that Raman spectroscopy of blood plasma has the potential in classifying normal and oral malignancy conditions. Copyright © 2015 John Wiley & Sons, Ltd.     

Raman scattering of L‐tryptophan enhanced by surface plasmon of silver nanoparticles: vibrational assignment and structural determination

Vibrational bands of L ‐tryptophan which was adsorbed on Ag nanoparticles (∼10 nm in diameter) have been investigated in the spectral range of 200–1700 cm⁻¹ using surface‐enhanced Raman scattering (SERS) spectroscopy. Compared with the normal Raman scattering (NRS) of L ‐tryptophan in either 0.5 M aqueous solution (NRS‐AS) or solid powder (NRS‐SP), the intensified signals by SERS have made the SERS investigation at a lower molecular concentration (5 × 10⁻⁴ M ) possible. Ab initio calculations at the B3LYP/6‐311G level have been carried out to predict the optimal structure and vibrational wavenumbers for the zwitterionic form of L ‐tryptophan. Facilitated with the theoretical prediction, the observed vibrational modes of L ‐tryptophan in the NRS‐AS, NRS‐SP, and SERS spectra have been analyzed. In the spectroscopic observations, there are no significant changes for the vibrational bands of the indole ring in either NRS‐AS, NRS‐SP, or SERS. In contrast, spectral intensities involving the vibrations of carboxylate and amino groups are weak in NRS‐AS and NRS‐SP, but strong in SERS. The intensity enhancement in the SERS spectrum can reach 10³–10⁴‐fold magnification. On the basis of spectroscopic analysis, the carboxylate and amino groups of L ‐tryptophan are determined to be the preferential terminal groups to attach onto the surfaces of Ag nanoparticles in the SERS measurement. Copyright © 2008 John Wiley & Sons, Ltd.     

UV resonance Raman study of TrpZip2 and related peptides: π‐π interactions of tryptophan

Aromatic interactions are important stabilizing forces in proteins but are difficult to detect in the absence of high‐resolution structures. Ultraviolet resonance Raman spectroscopy is used to probe the vibrational signatures of aromatic interactions in TrpZip2, a synthetic β‐hairpin peptide that is stabilized by edge‐to‐face and face‐to‐face tryptophan π‐π interactions. The vibrational markers of isolated edge‐to‐face π‐π interactions are investigated in the related β‐hairpin peptide W2W11. The bands that comprise the Fermi doublet exhibit systematic shifts in position and intensity for TrpZip2 and W2W11 relative to the model peptide, W2W9, which does not form aromatic interactions. Additionally, hypochromism of the B_b absorption band of tryptophan in TrpZip2 leads to a decrease in the relative Raman cross‐sections of B_b‐coupled Raman bands. These results reveal spectral markers for stabilizing tryptophan π‐π interactions and indicate that ultraviolet resonance Raman may be an important tool for the characterization of these biological forces. Copyright © 2012 John Wiley & Sons, Ltd.     

Raman spectroscopic analysis differentiates between breast cancer cell lines

Breast cancer incident rates are increasing in women worldwide with the highest incidence rates reported in developing countries. Major breast cancer screening approaches like mammography, ultrasound, clinical breast examination (CBE) and magnetic resonance imaging (MRI) are currently used but have their own limitations. Optical spectroscopy has attained great attention from biomedical researchers in recent years due to its non‐invasive and non‐destructive detection approach. Chemometrics is one of the powerful tools used in spectroscopic research to enhance its sensitivity. Raman spectroscopy, a vibrational spectroscopic approach, has been used to explore the chemical fingerprints of different biological tissues including normal and malignant types. This approach was used to characterize and differentiate two breast cancer and one normal breast cell lines (MDA‐MB‐436, MCF‐7 and MCF‐10A) using dispersive Raman spectroscopy. Raman spectra of the cell lines have revealed that basic differences in the concentration of biochemical compounds such as lipids, nucleic acids and protein Raman peaks were found to differ in intensity, and principal component analysis (PCA) was able to identify variations that lead to accurate and reliable separation of the three cell lines. Linear discriminant analysis (LDA) model of three cell lines was predicted with 100% sensitivity and 91% specificity. We have shown that a combination of Raman spectroscopy and chemometrics are capable of differentiation between breast cancer cell lines. These variations may be useful in identifying new spectral markers to differentiate different subtypes of breast cancer although this needs confirmation in a larger panel of cell lines as well as clinical material. Copyright © 2015 John Wiley & Sons, Ltd.     

人乳腺癌组织的显微拉曼光谱研究

研究了人类正常与癌变乳腺组织的显微拉曼光谱特性。与正常乳腺组织相比,癌变组织的核酸骨架磷酸离子vs(PO^-2)特征谱线由1082移到1097cm^-1、强度加强,位于817cm^-1的RNA主链vs(O-P-O)的谱线强度增加;蛋白质酰胺Ⅰ和酰胺Ⅲ两个特征谱带从1657,1273cm^-1分别位移到1662和1264cm^-1,其中1264cm^-1谱线的宽度和强度均增加,某些氨基酸残基的C—O谱线向高波数位移,色氨酸特征峰1368cm^-1在癌变组织中几乎观察不到;脂类特征谱线减少。上述谱线变化表明,癌变组织中核酸的相对含量增加、主链结构发生变化;蛋白质结构同时呈现α-螺旋、无规卷曲、卢．折叠以及β-回折4种构象特征,其分子间的氢键近乎断裂,蛋白质变得松散和无序,色氨酸残基的吲哚环呈现“暴露式”;脂类含量减少。研究表明,显微拉曼光谱可以为乳腺癌变的生化机理研究以及活体诊断提供有力的实验依据。     

Raman spectral properties of squamous cell carcinoma of oral tissues and cells

Early diagnosis is the key of the improved survival rates of oral cancer. Raman spectroscopy is sensitive to the early changes of molecular composition and structure that occur in benign lesion during carcinogenesis. In this study, in situ Raman analysis provided distinct spectra that can be used to discriminate between normal and malignant tissues, as well as normal and cancer cells. The biochemical variations between different groups were analyzed by the characteristic bands by comparing the normalized mean spectra. Spectral profiles of normal, malignant conditions show pronounced differences between one another, and multiple Raman markers associated with DNA and protein vibrational modes have been identified that exhibit excellent discrimination power for cancer sample identification. Statistical analyses of the Raman data and classification using principal component analysis (PCA) are shown to be effective for the Raman spectral diagnosis of oral mucosal diseases. The results indicate that the biomolecular differences between normal and malignant conditions are more obviously at the cellular level. This technique could provide a research foundation for the Raman spectral diagnosis of oral mucosal diseases.     

Near‐infrared Raman spectroscopy for gastric precancer diagnosis

Raman spectroscopy is a molecular vibrational spectroscopic technique that is capable of optically probing the biomolecular changes associated with neoplastic transformation. The purpose of this study was to apply near‐infrared (NIR) Raman spectroscopy for differentiating dysplasia from normal gastric mucosa tissue. A total of 65 gastric mucosa tissues (44 normal and 21 dysplasia) were obtained from 35 patients who underwent endoscopy investigation or gastrectomy operation for this study. A rapid NIR Raman system was utilized for tissue Raman spectroscopic measurements at 785‐nm laser excitation. High‐quality Raman spectra in the range of 800–1800 cm⁻¹ can be acquired from gastric mucosa tissue within 5 s. Raman spectra showed significant differences between normal and dysplastic tissue, particularly in the spectral ranges of 850–1150, 1200–1500 and 1600–1750 cm⁻¹, which contained signals related to proteins, nucleic acids and lipids. The diagnostic decision algorithm based on the combination of Raman peak intensity ratios of I₈₇₅/I₁₄₅₀ and I₁₂₀₈/I₁₆₅₅ and the logistic regression analysis yielded a diagnostic sensitivity of 90.5% and specificity of 90.9% for identification of gastric dysplasia tissue. This work demonstrates that NIR Raman spectroscopy in conjunction with intensity ratio algorithms has the potential for the noninvasive diagnosis and detection of precancer in the stomach at the molecular level. Copyright © 2009 John Wiley & Sons, Ltd.     

Study of both fingerprint and high wavenumber Raman spectroscopy of pathological nasopharyngeal tissues

High wavenumber (HW) Raman spectroscopy has weaker fluorescence background compared with fingerprint (FP) region. This study aims to evaluate the discrimination feasibility of nasopharyngeal non‐cancerous and nasopharyngeal cancer (NPC) tissue with both FP and HW Raman spectroscopy. HW Raman spectra of nasopharyngeal tissue were obtained for the first time. Raman spectra were collected to differentiate nasopharyngeal non‐cancerous (n = 37) from NPC (n = 41) tissues in FP (800–1800cm⁻¹), HW (2700–3100cm⁻¹), and integrated FP/HW region. First, to assess the utility of this method, the averaged Raman spectral intensities and intensity ratios of corresponding Raman bands were analyzed in HW and FP regions, respectively. The results show that intensities as well as the ratios of specific Raman peaks might be helpful in distinguishing nasopharyngeal non‐cancerous from NPC tissue with the HW Raman spectroscopy, as with FP Raman reported before. The multivariate statistical method based on the combination of principal component analysis–liner discriminant analysis (PCA‐LDA), together with leave‐one‐patient‐out, cross‐validation diagnostic algorithm, was used for discriminating nasopharyngeal non‐cancerous from NPC tissue, generating sensitivities of 87.8%, 85.4%, and 95.1% and specificities of 86.5%, 91.9%, and 89.2%, respectively, with Raman spectroscopy in the FP, HW, and integrated FP/HW regions. The posterior probability of classification results and receiver operating characteristic curves were utilized to evaluate the discrimination of PCA‐LDA algorithm, verifying that HW Raman spectroscopy has a positive effect on the differentiation for the diagnosis of NPC tissue by integrated FP/HW Raman spectroscopy. What's more, the potential of Raman spectroscopy used for differentiating different pathology NPC tissues was also discussed. The results demonstrate that both FP and HW Raman spectroscopy have the potential for diagnosis and detection in early nasopharyngeal carcinoma, and HW Raman spectroscopy may improve the discrimination of NPC tissue compared with FP region alone, providing a promising diagnostic tool for the diagnosis of NPC tissue. Copyright © 2015 John Wiley & Sons, Ltd.     

Comparison of connective tissue invaded by Lewis lung carcinoma to healthy connective tissue by means of micro‐Raman spectroscopy

We have measured the micro‐Raman spectra of mouse tissues invaded by Lewis lung carcinoma (LLC). We have also carried out categorical principal component analysis (CATPCA) on the acquired spectra. The results indicate that the tumor tissues can be well discriminated from normal tissues by the first two principal components extracted from the spectra. Furthermore, we have found that the concentrations of nucleic acids and lipids/fatty acids in the tumor are considerably higher than those in the normal tissue, whereas the collagen concentration is lower. These differences can be detected and characterized by Raman images using the 788 cm⁻¹ DNA/RNA band and the 1301 cm⁻¹ lipid/fatty acid band. Copyright © 2009 John Wiley & Sons, Ltd.     

Raman,FT‐IR,and DFT studies of 3,5‐pyrazoledicarboxylic acid and its Ce(III) and Nd(III) complexes

3,5‐Pyrazoledicarboxylic acid was used as a ligand for the synthesis of its Ce(III) and Nd(III) complexes. The complexes of Ce(III) and Nd(III) with 3,5‐pyrazoledicarboxylic acid were synthesized and their compositions were determined by elemental analysis. Vibrational study in the solid state of 3,5‐pyrazoledicarboxylic acid and its new Ce(III) and Nd(III) complexes was performed by IR and Raman spectroscopy. The changes observed between the IR and Raman spectra of the ligand and of the complexes allowed us to establish the coordination mode of the metal in both complexes. The comparative vibrational analysis of the free ligand and its lanthanide(III) complexes gave evidence that 3,5‐pyrazoledicarboxylic acid binds Ln(III) through the deprotonated carboxylic oxygens. The density functional theory (DFT) calculated geometries, harmonic vibrational modes and Raman scattering activities of the ligand were in good agreement with the experimental data, and a complete vibrational assignment is being proposed. The experimental IR and Raman bands of the ligand were assigned to normal modes on the basis of DFT calculations. The effect of the intramolecular hydrogen bonds in the ligand on vibrational mode positions is also discussed. The characteristic IR and Raman bands of 3,5‐pyrazoledicarboxylic acid and its lanthanide complexes were specified and discussed. Copyright © 2006 John Wiley & Sons, Ltd.     

Raman spectroscopy as a tool for detecting mitochondrial fitness

Raman spectroscopy allows the molecular chemical analysis of whole living cells by comparing them to known Raman signatures of specific vibrational bonds. In this work we used Raman spectroscopy to differentiate between wild type yeast cells and mutants characterized by increased or reduced mitochondrial fragmentation. To associate mitochondrial fragmentation with biochemical markers, we performed Linear Discriminant Analysis (LDA) of whole cell Raman spectra (~50–100 cells/spectrum). We show that the long‐lived, less fragmented mutants fall into a significantly distant cluster from the wild type and short‐lived, more fragmented mutants. Clustering depends on respiratory growth and coincides with that of membrane phospholipids and some respiratory chain components. Spectral clustering is supported by enzymatic activity measurements of OXPHOS Complexes. In addition, we find that NAD(P)H autofluorescence also correlates with mitochondrial fragmentation, representing another likely aging biomarker, besides phospholipids and OXPHOS components. In summary, we demonstrate that Raman spectroscopy has the potential to become a powerful tool for differentiating healthy from unhealthy aged tissues, as well as for the prognostic evaluation of mitochondrial function and fitness. © 2016 The Authors Journal of Raman Spectroscopy Published by John Wiley & Sons Ltd     

Resonance Raman and electronic absorption study of free‐base tetraphenylporphine diacid dispersed in polymethylcyanoacrylate

We report a resonance Raman study on free‐base tetraphenylporphine (H₂TPP) and its chemically prepared diacid dispersed in polymethylcyanoacrylate (PMCA). Photoexcitation of the neutral porphine by laser light leads irreversibly to the formation of the diacid, with the π‐cation radical as intermediate species. Resonance Raman (RR) spectra of the diacid dispersed in the polymer obtained with 441.6 nm in the wavenumber region of 100–1650 cm⁻¹ are recorded. Wavenumbers with other excitation lines are also reported for the diacid species. Some bands assigned to out‐of‐plane vibrational modes and forbidden under ideal D_2h symmetry are also observed in the resonance Raman spectra of the diacid. These bands arise from the out‐of‐plane distortions, which reduce the symmetry of the molecule. These findings are supported by the electronic absorption studies of the diacid in the polymer. Copyright © 2007 John Wiley & Sons, Ltd.     

Surface‐enhanced Raman spectroscopy of DNA from leaves of in vitro grown apple plants

Ultrasensitive Raman measurements of nucleic acids are possible by exploiting the effect of surface‐enhanced Raman scattering (SERS). In this work, the vibrational spectra of eight genomic DNAs from in vitro grown apple leaf tissues (Malus domestica Borkh., Fam Rosaceae, cvs. Florina, Idared, Rebra, Goldrush, Romus 3, Romus 4 and the rootstocks M9 and M26) were analyzed using surface‐enhanced Raman spectroscopy, in the wavenumber range 200–1800 cm⁻¹. SERS signatures, spectroscopic band assignments and structural interpretations of these plant genomic DNAs are reported. Strong dependences of the SERS spectra on genomic DNA amount in the measured sample volume and on time were observed. Similarities of the SERS signals of DNAs from Rebra and Romus 3 leaves were detected. To our knowledge, this is the first SERS study on genomic DNA from leaf tissues. The present work provides a basis for future use of surface‐enhanced Raman spectroscopy to analyze specific plant DNA–ligand interactions or DNA structural changes induced by plants' stress conditions associated with their natural environment. Besides, this study will generate information that is valuable in the development of low‐level plant DNA‐based analytical sensors. Copyright © 2010 John Wiley & Sons, Ltd.     

Vibrational transitions in Rydberg matter clusters from stimulated Raman and Rabi‐flopping phase delay in the infrared

Recently, rotational spectra of giant Rydberg matter (RM) clusters were studied in the radio frequency range (Mol. Phys. 105 (2007) 933–939), giving high‐precision bond distances in the nanometer range. However, the theoretical and experimental problem of vibrational motion or, rather, coupled electronic‐vibrational motion in the RM clusters is still unsolved; but it is expected that broad phonon bands will exist. Spectroscopic signatures from space make it likely that RM is a common form of matter in the Universe, and phonon bands in this spectroscopic range have not been taken into account so far. Spectroscopic results are now reported on transitions in the range 0.01–20 cm⁻¹, using primarily infrared (IR) lasers to probe the RM in a tunable open cavity with a Fabry–Perot interferometer to aid in the identification of the shifts. Stimulated Raman scattering from electronic transitions and Rabi‐flopping from electronic states in the clusters are observed. The broad stimulated Raman peaks are assigned to one and two consecutive vibrational (electronic‐vibrational) transitions. Theoretical values predicted for vibrations (phonon maxima) and electronic processes are in reasonable agreement with the experimental results. Improved calculations are needed to verify the assignments of the vibrational phonon distributions. Copyright © 2008 John Wiley & Sons, Ltd.     

Raman spectral signatures of mouse mammary tissue and associated lymph nodes: normal,tumor and mastitis

Raman spectroscopy involves the interaction of light with the molecular vibrations and therefore can provide information about molecular structure, tissue composition and changes in its environment. We explored whether Raman spectroscopy can reliably distinguish mammary tumors from normal mammary tissues and other pathological states in mice. We analyzed a large number of Raman spectra from the tumor and normal mammary glands of mice injected with 4T1 tumor cells, which were collected using a high‐resolution (less than 4 cm⁻¹) Raman spectrometer at a fixed (785 nm) laser excitation wavelength and with 60 mW of laser power. The spectra of normal and tumor mammary glands showed consistent differences in the intensity of certain Raman bands and loss of some bands in the tumor spectra. Multivariate statistical methods—principal component analysis (PCA) and discriminant functional analysis (DFA)—were used to separate the data into different groups of mammary tumors, mastitis, lymph nodes contralateral and tumor‐cell‐injected sides, and normal contralateral and tumor‐cell‐injected sides. We demonstrate that this spectroscopic technique has the feasibility of discriminating tumor and mastitis from normal tissues and other pathological states in a short period of time and may detect tumor transformation earlier than the standard histological examination stage. Copyright © 2006 John Wiley & Sons, Ltd.     

Characterization of uranium tetrafluoride (UF4) with Raman spectroscopy

The Raman spectrum of uranium tetrafluoride (UF₄) is unambiguously characterized with multiple Raman excitation laser sources for the first time. Across different laser excitation wavelengths, UF₄ demonstrates 16 distinct Raman bands within the 50–400 cm⁻¹ region. The observed Raman bands are representative of various F–F vibrational modes. UF₄ also shows intense fluorescent bands in the 325–750 nm spectral region. Comparison of the UF₄ spectrum with the ZrF₄ spectrum, its crystalline analog, demonstrates a similar Raman band structure consistent with group theory predictions for expected Raman bands. Additionally, a demonstration of combined scanning electron microscopy and in situ Raman spectroscopy microanalytical measurements of UF₄ particulates shows that despite the inherent weak intensity of Raman bands, identification and characterization are possible for micron‐sized particulates with modern instrumentation. The published well‐characterized UF₄ spectrum is extremely relevant to nuclear materials and nuclear safeguard applications. Published 2016. This article is a U.S. Government work and is in the public domain in the USA. Journal of Raman Spectroscopy published by John Wiley & Sons Ltd.     

SERS study of methylated and nonmethylated ribonucleosides and the effect of aggregating agents

We present surface‐enhanced Raman scattering (SERS) spectra of the RNA nucleosides adenosine, cytidine, guanosine and uracil and the methylated derivatives 5‐methylcytidine and 7‐methylguanosine, a class of important nucleic acid components that has not previously been well characterised using SERS spectroscopy. Our work shows that the selection of aggregating agent plays a crucial role for SERS analysis of these nucleosides with K₂SO₄ generating immediate enhancement while NaCl only gave immediate enhancement for the pyrimidine nucleosides. The SERS spectra contain a number of marker bands that are highly sensitive to structural differences between these nucleosides, in particular methylation, and at lower concentration ranges than are possible for conventional Raman scattering. Finally, spectral analyses and assignments of the vibrational modes responsible for these marker bands are also presented, and the effect of the aggregating agent on these modes is discussed in terms of interactions between each nucleoside and the metal surface. Copyright © 2011 John Wiley & Sons, Ltd.     

Applications of Raman Spectroscopy in Dentistry: Analysis of Tooth Structure

Abstract: Tooth enamel is the most mineralized tissue in the human body, and in this article the use of Raman spectroscopy for the analysis of tooth structure, a comparison with synthetic apatites, and use in dentistry are described. Spectral peaks that are related to dental hard and soft tissues are discussed, which provide crucial data in understanding the chemical structural properties of dentin and enamel. The Raman spectrum of dentin confirms the presence of crystalline phosphate-based minerals in dentin. Both dentin and enamel consist of two primary components: an inorganic or mineral phase that closely resembles hydroxyapatite and the Raman spectrum of dentin that confirms the presence of crystalline phosphate-based minerals in dentin. Hence, the mineral phase in dentin and enamel may be characterized essentially as nonstoichiometric substituted apatite. The presence of carbonate (A and B type) incorporated in the hydroxyapatite lattice is also confirmed by the presence of spectral bands. The organic phase, which is mainly composed of type I collagen, is confirmed by the spectral bands of amide I and amide II bands, tryptophan, and phenylalanine. Furthermore, these spectral bands associated with organic and inorganic parts of the enamel and dentin are useful in predicting early formation of carries formation.     

FT‐IR and FT‐Raman investigations of the chemosensing material para‐hexafluoroisopropanol aniline

As an important chemosensing material involving hexafluoroisopropanol (HFIP) for detecting nerve agents, para‐HFIP aniline (p‐HFIPA) has been firstly synthesized through a new reaction approach and then characterized by nuclear magnetic resonance and mass spectrometry experiments. Fourier transform infrared absorption spectroscopy (FT‐IR) and FT‐Raman spectra of p‐HFIPA have been obtained in the regions of 4000–500 and 4000–200 cm⁻¹, respectively. Detailed identifications of its fundamental vibrational bands have been given for the first time. Moreover, p‐HFIPA has been optimized and vibrational wavenumber analysis can be subsequently performed via density functional theory (DFT) approach in order to assist these identifications in the experimental FT‐IR and FT‐Raman spectra. The present experimental FT‐IR and FT‐Raman spectra of p‐HFIPA are in good agreement with theoretical FT‐IR and FT‐Raman spectra. Copyright © 2009 John Wiley & Sons, Ltd.