The models were created using the Orthogonal Partial Least Squares (OPLS) method implemented in Simca-P+ 12 (Umetrics). This method was first introduced by Trygg et al., and is basically an extension of the Partial Least Squares (PLS) approach. It combines Orthogonal Signal Correction (OSC, an algorithm often applied in spectroscopic data analysis) with classical PLS regression. Using OPLS, the...

BACKGROUND Principal Component Analysis (PCA) and Orthogonal Projections to Latent Structures Discriminant Analysis (OPLS-DA) are powerful statistical modeling tools that provide insights into separations between experimental groups based on high-dimensional spectral measurements from NMR, MS or other analytical instrumentation. However, when used without validation, these tools may lead invest...

The objective of the present study was to assess the comparable applicability of orthogonal projections to latent structures (OPLS) statistical model vs traditional linear regression in order to investigate the role of trans cranial doppler (TCD) sonography in predicting ischemic stroke prognosis. The study was conducted on 116 ischemic stroke patients admitted to a specialty neurology ward. Th...

The all-atom optimized potentials for liquid simulations (OPLS-AA) force field is a popular force field for simulating biomolecules. However, the current OPLS parameters for hydrocarbons developed using short alkanes cannot reproduce the liquid properties of long alkanes in molecular dynamics simulations. Therefore, the extension of OPLS-AA to (phospho)lipid molecules required for the study of ...

We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. ...

Orthonormalized partial least squares (OPLS) is often used to find a low-rank mapping between inputs X and outputs Y by estimating loading matrices A and B. In this paper, we introduce sparse orthonormalized PLS as an extension of conventional PLS that finds sparse estimates of A through the use of the elastic net algorithm. We apply sparse OPLS to the reconstruction of presented images from BO...

BACKGROUND White ginseng (Panax ginseng Meyer) is commonly distributed as a health food in food markets. However, there is no practical method for distinguishing Korean white ginseng (KWG) from Chinese white ginseng (CWG), except for relying on the traceability system in the market. METHODS Ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry combined with ortho...

There is a pressing need for the development of visual aids that will facilitate the detection of oral premalignant lesions (OPLs) with a high-risk of progression. Preliminary data suggest that toluidine blue stain may be preferentially retained by OPLs with high-risk molecular clones. In this study, we monitored OPLs from 100 patients without any history of oral cancer for an average of 44 mon...

4 Hands-on 3 4.1 Loading . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 4.2 Principal Component Analysis (PCA) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 4.3 Partial least-squares: PLS and PLS-DA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 4.4 Orthogonal partial least square...