Chemometrics in Pharmaceutical Research

Dear Colleagues,

Chemometrics is based on computer technology and establishes a relationship between the measured value and the state of a chemical system through statistical or mathematical methods. It can be used to achieve data dimension reduction, identification and classification for complex measurement data, such that multivariate information can be fully integrated and the differences in substances may be reflected correctly, truly and completely. Therefore, it is often combined with metabolomics and fingerprinting methods to extract valuable information.

Chemometrics can be divided into two types: unsupervised pattern and supervised pattern. Unsupervised pattern is a classification method with unknown sample categories and no training process. It only projects the similarity and difference in the data structure to a two-dimensional or three-dimensional space through dimensionality reduction, which is convenient for directly observing the classification of samples. PCA is arguably one of the most useful and extensive unsupervised methods used in chemometrics for exploratory data analyses. Supervised pattern needs to use computer algorithms to learn the classified training samples to build a mathematical model, and use the established model to classify and predict the validation samples. The degree of conformity between the predicted results and the actual classification results is used as an index of model prediction accuracy. The methods commonly used in supervised pattern include linear discriminant analysis (LDA), partial least squares discriminant analysis (PLS-DA), orthogonal partial least squares discriminant analysis (OPLS-DA) and artificial neural networks (ANNs).

In this Special Issue, we invite authors to contribute articles focusing on chemometrics in pharmaceutical research. The collected articles in this Special Issue will further bring new ideas and new directions to the development of the field of pharmaceutical analytical chemistry.

Dr. Tingting Zhou
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• chemometrics
• metabolomics
• fingerprint
• principle component analysis (PCA)
• linear discriminant analysis (LDA)
• partial least squares discriminant analysis (PLS-DA)
• orthogonal partial least squares discriminant analysis (OPLS-DA)
• artificial neural networks (ANNs)