Multiple-spin coherence transfer in linear Ising spin chains and beyond: numerically-optimized pulses and experiments

We study multiple-spin coherence transfers in linear Ising spin chains with nearest neighbor couplings. These constitute a model for efficient information transfers in future quantum computing devices and for many multi-dimensional experiments for the assignment of complex spectra in nuclear magnetic resonance spectroscopy. We complement prior analytic techniques for multiple-spin coherence transfers with a systematic numerical study where we obtain strong evidence that a certain analytically-motivated family of restricted controls is sufficient for time-optimality. In the case of a linear three-spin system, additional evidence suggests that prior analytic pulse sequences using this family of restricted controls are time-optimal even for arbitrary local controls. In addition, we compare the pulse sequences for linear Ising spin chains to pulse sequences for more realistic spin systems with additional long-range couplings between non-adjacent spins. We experimentally implement the derived pulse sequences in three and four spin systems and demonstrate that they are applicable in realistic settings under relaxation and experimental imperfections-in particular-by deriving broadband pulse sequences which are robust with respect to frequency offsets.Comment: 11 page

Ionic liquid-catalyzed green protocol for multi-component synthesis of dihydropyrano[2,3-c]pyrazoles as potential anticancer scaffolds

A series of 6-amino-4-substituted-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles 5a–j were synthesized via one-pot, four-component condensation reactions of aryl aldehydes 1a–j, propanedinitrile (2), hydrazine hydrate (3) and ethyl acetoacetate (4) under solvent-free conditions. We report herein the use of the Brønsted acid ionic liquid (BAIL) triethylammonium hydrogen sulphate [Et3NH][HSO4] as catalyst for this multi-component synthesis. Compared with the available reaction methodology, this new method has consistent advantages, including excellent yields, a short reaction time, mild reaction conditions and catalyst reusability. Selected synthesized derivatives were evaluated for in vitro anticancer activity against four human cancer cell lines viz. melanoma cancer cell line (SK-MEL-2), breast cancer cell line(MDA-MB-231), leukemia cancer cell line (K-562) and cervical cancer cell line (HeLa). Compounds 5b, 5d, 5g, 5h and 5j exhibited promising anticancer activity against all selected human cancer cell lines, except HeLa. Molecular docking studies also confirmed 5b and 5d as good lead molecules. An in silico ADMET study of the synthesized anticancer agents indicated good oral drug-like behavior and non-toxic nature.UDN is very much thankful to Babasaheb Ambedkar Research and Training Institute (BARTI, Pune, India) for financial supportS

The Fantastic Four: A plug 'n' play set of optimal control pulses for enhancing nmr spectroscopy

We present highly robust, optimal control-based shaped pulses designed to replace all 90{\deg} and 180{\deg} hard pulses in a given pulse sequence for improved performance. Special attention was devoted to ensuring that the pulses can be simply substituted in a one-to-one fashion for the original hard pulses without any additional modification of the existing sequence. The set of four pulses for each nucleus therefore consists of 90{\deg} and 180{\deg} point-to-point (PP) and universal rotation (UR) pulses of identical duration. These 1 ms pulses provide uniform performance over resonance offsets of 20 kHz (1H) and 35 kHz (13C) and tolerate reasonably large radio frequency (RF) inhomogeneity/miscalibration of (+/-)15% (1H) and (+/-)10% (13C), making them especially suitable for NMR of small-to-medium-sized molecules (for which relaxation effects during the pulse are negligible) at an accessible and widely utilized spectrometer field strength of 600 MHz. The experimental performance of conventional hard-pulse sequences is shown to be greatly improved by incorporating the new pulses, each set referred to as the Fantastic Four (Fanta4).Comment: 28 pages, 19 figure

Broadband 180 degree universal rotation pulses for NMR spectroscopy designed by optimal control

Broadband inversion pulses that rotate all magnetization components 180 degrees about a given fixed axis are necessary for refocusing and mixing in high-resolution NMR spectroscopy. The relative merits of various methodologies for generating pulses suitable for broadband refocusing are considered. The de novo design of 180 degree universal rotation pulses using optimal control can provide improved performance compared to schemes which construct refocusing pulses as composites of existing pulses. The advantages of broadband universal rotation by optimized pulses (BURBOP) are most evident for pulse design that includes tolerance to RF inhomogeneity or miscalibration. We present new modifications of the optimal control algorithm that incorporate symmetry principles and relax conservative limits on peak RF pulse amplitude for short time periods that pose no threat to the probe. We apply them to generate a set of pulses suitable for widespread use in Carbon-13 spectroscopy on the majority of available probes

Data from: Sida pradeepiana sp. nov. (Malvaceae) from India

The new species Sida pradeepiana is described from the Idukki district of Kerala state, India. It resembles S. alnifolia and S. rhomboidea, but differs by its concolorous-rhomboid leaves, unarticulated pedicels, mericarp apex beaked with a single muticous process and stellate pubescent mericarps and hilum of the seeds

New Strategies for Designing Robust Universal Rotation Pulses: Application to Broadband Refocusing at Low Power

Optimizing pulse performance often requires a compromise between maximizing signal amplitude and minimizing spectral phase errors. We consider methods for the de novo design of universal rotation pulses, applied specifically but not limited to refocusing pulses. Broadband inversion pulses that rotate all magnetization components 180 degrees about a given fixed axis are necessary for refocusing and mixing in high-resolution NMR spectroscopy. The relative merits of various methodologies for generating pulses suitable for broadband refocusing are considered. The de novo design of 180 degrees universal rotation pulses (180 degrees(UR)) using optimal control can provide improved performance compared to schemes which construct refocusing pulses as composites of existing pulses. The advantages of broadband universal rotation by optimized pulses (BURBOP) are most evident for pulse design that includes tolerance to RF inhomogeneity or miscalibration. Nearly ideal refocusing is possible over a resonance offset range of +/- 170% relative to the nominal pulse B-1 field, concurrent with tolerance to B-1 inhomogeneity/miscalibration of +/- 33%. We present new modifications of the optimal control algorithm that incorporate symmetry principles (S-BURBOP) and relax conservative limits on peak RF pulse amplitude for short time periods that pose no threat to the probe. We apply them to generate a set of low-power 180 degrees(BURBOP) pulses suitable for widespread use in C-13 spectroscopy on the majority of available probes. A quantitative measure for the B reduced spectral phase error provided by these symmetry principles is also derived. For pulses designed according to this symmetry, refocusing phase errors are virtually eliminated upon application of EXOR-CYCLE or an equivalent G-180 degrees(S-BURBOP)-G gradient sandwich, independent of resonance offset and RF inhomogeneity. The magnitude of the refocused component is not significantly compromised in achieving such ideal phase performance

Broadband 180 Degree Universal Rotation Pulses for NMR Spectroscopy Designed by Optimal Control

Broadband inversion pulses that rotate all magnetization components 180 degrees about a given fixed axis are necessary for refocusing and mixing in high-resolution NMR spectroscopy. The relative merits of various methodologies for generating pulses suitable for broadband refocusing are considered. The de novo design of 180 degree universal rotation pulses using optimal control can provide improved performance compared to schemes which construct refocusing pulses as composites of existing pulses. The advantages of broadband universal rotation by optimized pulses (BURBOP) are most evident for pulse design that includes tolerance to RF inhomogeneity or miscalibration. We present new modifications of the optimal control algorithm that incorporate symmetry principles and relax conservative limits on peak RF pulse amplitude for short time periods that pose no threat to the probe. We apply them to generate a set of pulses suitable for widespread use in Carbon-13 spectroscopy on the majority of available probes

Broadband 180 Degree Universal Rotation Pulses for NMR Spectroscopy Designed by Optimal Control

Broadband inversion pulses that rotate all magnetization components 180 degrees about a given fixed axis are necessary for refocusing and mixing in high-resolution NMR spectroscopy. The relative merits of various methodologies for generating pulses suitable for broadband refocusing are considered. The de novo design of 180 degree universal rotation pulses using optimal control can provide improved performance compared to schemes which construct refocusing pulses as composites of existing pulses. The advantages of broadband universal rotation by optimized pulses (BURBOP) are most evident for pulse design that includes tolerance to RF inhomogeneity or miscalibration. We present new modifications of the optimal control algorithm that incorporate symmetry principles and relax conservative limits on peak RF pulse amplitude for short time periods that pose no threat to the probe. We apply them to generate a set of pulses suitable for widespread use in Carbon-13 spectroscopy on the majority of available probes

Linear Phase Slope in Pulse Design: Application to Coherence Transfer

Using optimal control methods, robust broadband excitation pulses can be designed with a defined linear phase dispersion. Applications include increased bandwidth for a given pulse length compared to equivalent pulses requiring no phase correction, selective pulses, and pulses that mitigate the effects Of relaxation. This also makes it possible to create pulses that are equivalent to ideal hard pulses followed by an effective evolution period. For example, in applications, where the excitation pulse is followed by a constant delay, e.g. for the evolution of heteronuclear couplings, part of the pulse duration can be absorbed in existing delays, significantly reducing the time overhead of long, highly robust pulses., We refer to the class of such excitation pulses with a defined linear phase dispersion as ICEBERG pulses (inherent Coherence Evolution optimized Broadband Excitation Resulting in constant phase Gradients). A systematic study of the dependence of the excitation efficiency on the phase dispersion of the excitation pulses is presented, which reveals surprising opportunities for improved pulse sequence performance