TinyML-Raman: A novel IoT based field-deployable spectra analysis for accurate identification of pharmaceuticals and trace dye-pesticide mixtures from facile SERS method.

BACKGROUND

Upcoming inexpensive, compact Internet of Things (IoT) microcontrollers i.e., tiny-machine learning (TinyML) takes the ML driven Raman spectroscopy one step ahead for realization of more affordable and highly compact field deployable instruments. Further, lack of large spectral datasets and need for numerous specialized SERS substrates impede the development of various ML-based surface enhanced Raman spectroscopy (SERS) applications. The aim is to introduce TinyML analysis on wide range of spectra classes using customized dataset obtained with low-cost SERS. In this regard, it is vital to establish an optimum ML model and efficient data handling methodology for low memory TinyML units.

RESULTS

We introduce a novel TinyML methodology for accurate classification of large spectra classes with smartphone assistance for data communication and results visualization. To generate large customized spectral dataset, we present a facile, micro-drop SERS using Au colloids and reusable grooved Al substrates. The results demonstrated that memory efficient 8-bit data quantization based convolutional neural network is effective for accurate identification of 22 different spectra classes of trace dye-pesticide mixtures and pharmaceuticals. In this novel quantized data analysis on significantly varied intensity and complex variation spectra classes i.e., many individual, binary-mixtures and some with varied compositions, data normalization is shown to be powerful for improving ML classification accuracy from about 55 % to >99.5 %. Its robustness is demonstrated using inter-instrument driven data variations such as spectral shifts, high noise, and abscissa-flip, with five-fold cross validation of model performance. In addition, on-site quantification of analyte through spectral intensity is also demonstrated.

SIGNIFICANCE

This study opens up a new approach of ML analysis towards realization of next generation field deployable analytical instruments maintaining data privacy. It presents a detailed procedure of quantized spectral data analysis and its implementation in TinyML, attractive for various users and instrument manufacturers. The presented innovative computer-free ML analysis can be employed in all types of spectrometers, meeting the common goal of Raman spectroscopy i.e., accurate identification of complex spectra classes.