From Raw Data to Scientific Results with Digital Tools in Chemistry

17.02.2026 ARK: ark:/50966/s133

This article provides more specific guidelines for implementing modern software solutions in scientific research in chemistry and pharmacy. The material outlines the stages of laboratory work, demonstrating how routine calculations and data processing can be automated through spreadsheet applications, specialized analytical software, and programming. Methods for graphical analysis, prediction of molecular properties, and management of experimental information are examined with a focus on efficiency and reproducibility of results.

Legal clarification and currency of information

The present text has been prepared on the basis of established software standards and scientific methodologies current as of early 2026. Because the technology sector evolves at an exceptionally rapid pace, the authors do not guarantee completeness, nor that the information, functionalities, or syntax of the described tools will remain unchanged after the date of publication. 

Users should always consult the official documentation of the respective software for the latest updates. The content is provided solely for educational purposes and does not constitute professional advice or certified training for working with hazardous substances.

Specific warnings regarding software tools

With respect to working with spreadsheets such as Microsoft Excel and Google Sheets, the user bears full responsibility for the accuracy of the formulas and logical relationships entered. A small technical error in a cell or a rounding operation may lead to significant deviations in the final results. When calculating reagent dosages or concentrations for laboratory experiments, all automated calculations must be rechecked manually and verified by a qualified scientific supervisor before the actual execution of the experiment.

When using analytical software such as OriginPro, the final results of peak processing and statistical analysis depend entirely on the quality of the input data and the correct definition of the baseline by the user. Software interpretations are mathematical models and do not always reflect the full chemical reality. 

The authors bear no responsibility for incorrect conclusions drawn on the basis of improperly configured filters or data‑fitting algorithms.

For drawing and prediction tools such as ChemDraw, it should be kept in mind that the functions for predicting NMR spectra and physicochemical properties (such as CLogP) are based on theoretical databases and empirical algorithms. These values are indicative and may differ from experimentally obtained data in a real laboratory environment. 

The use of these predictions for medical or diagnostic purposes is strictly prohibited.

Regarding programming languages and libraries such as Python and RDKit, users should be aware of the risks associated with using external open‑source libraries. The authors do not guarantee the security of code when working with databases from the internet. Students should test their scripts in an isolated environment and must not use automated scripts for decision‑making related to occupational safety or critical research without prior code auditing.

In quantum‑chemical simulations with ORCA and other computational methods, the results are highly dependent on the chosen theoretical level and basis set. Incorrect interpretation of molecular orbitals or energy states may lead to erroneous scientific hypotheses.

Safety and academic ethics

Any application of the described methods in a real laboratory must be carried out in strict compliance with safety regulations and the use of personal protective equipment. Software automation in no way reduces the physical risks associated with handling chemicals. From the standpoint of academic ethics, the use of software tools and artificial intelligence to complete coursework or examinations without the instructor’s knowledge may be treated as plagiarism or fraud according to the regulations of the respective educational institution. The ultimate responsibility for the accuracy and integrity of submitted scientific work lies entirely with the researcher.

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