CRASY data

CRASY data description, data-sets, and data analysis guide. <br>The data-sets correspond to the continuously sampled data and sparsely sampled data show in the manuscript "Mass-correlated Rotational Raman Spectra with High Resolution, Broad Bandwidth, and Absolute Frequency Accuracy" (to be published).<br>Data-sets contain mass-CRASY data (zipped): - Oct14_09.54-short (short data sample for testing) - Aug11_20.57 (continuous sampling data) - Dec16_20.15 (sparse sampling data)<br>Refer to the CRASY data format description to understand the data file contents.<br>Refer to the Python script to see an example of how the data can be accessed.<br>Contact the authors if you require further information.<br> -------------------------------<br>Introduction of CRASY-------------------------------To understand the nature of CRASY measurements, refer to [Schroter C, Kosma K, Schultz T (2011) Crasy: Mass- or electron-correlated rotational alignment spectroscopy. Science 333:1011-1015.]CRASY data consists of spectroscopic data (spectroscopic axis 1, e.g., photoionization mass spectra), measured as function of delay time relative to the excitation of a rotational wave packet. Signal modulations due to the wavepacket evolution contain information about rotational transitions encoded in the wave packet. Fourier-transformation of the signal modulations reveal rotational spectra (spectroscopic axis 2) that are inherently tied to the observed properties along spectroscopic axis 1. <br>------------------------------------------<br>CRASY data format description------------------------------------------A CRASY data-set consists of multiple files stored in a directory or zip file. Filenames denote the file content. I use Regex expressions to specify the information encoded in the filenames:TS_[\s]+\d: measurement number \d (incrementing for each delay step)*r\d*: repeat number \d (only relevant for sequential scans)*w\d*: label for alignment signal (w1) and unaligned reference signal (w2) (only present in scans measuring unaligned reference signal)<br>*.hdr files hold header information:Line 1: Data acquisition program nameLine 2: Current delay time in ps[Note the delay stage is: Physik Instrumente, MD-531, 16x folded beam path]Line 3: Number of laser shots (signal was summed for this n.o.l.s.)Line 5: Date and time of measurement startLine 6,7: Obsolete detector parametersLine 8: Digitizer time-of-flight acquisistion delay (in ns)Line 9: Digitizer time-of-flight acquisition range (in ns)[Note: The digitizer is a Fast Comtech 7886 card, the actual acquisition range is not identical to the set range. The acquisition bin width is 500 ps.]Line 10-12: Obsolete scan and calibration parametersLine 13-19: Environmental parametersLine 21,22: Motorized laser mirror position (tracking of molecular beam)Line 23: Number _n_ of oscillator jumps (delay += n/Osc_freq for each)Line 24: Oscillator frequency<br>*.int files hold spectra (e.g., time-of-fligh mass spectra):First 10 bytes denote the size (bytes) of the inflated spectrum.The remaining data contains the spectrum in zlib compressed format, 16-bit bins.Inflate using zlib library (https://www.zlib.net/; function 'uncompress'), or zlib.decompress in Python.<br>CRASY数据集说明、数据集与数据分析指南。 本数据集对应待发表论文《Mass-correlated Rotational Raman Spectra with High Resolution, Broad Bandwidth, and Absolute Frequency Accuracy》中呈现的连续采样数据与稀疏采样数据。 数据集包含压缩格式的质量关联CRASY数据，具体如下： - Oct14_09.54-short：用于测试的短数据样本 - Aug11_20.57：连续采样数据 - Dec16_20.15：稀疏采样数据 请参阅CRASY数据格式说明以了解数据文件的具体内容，可查阅配套Python脚本获取数据读取示例。如需获取更多信息，请联系论文作者。 ------------------------------- CRASY 简介 ------------------------------- 若需了解CRASY测量的原理，请参阅文献[Schroter C, Kosma K, Schultz T (2011) Crasy: Mass- or electron-correlated rotational alignment spectroscopy. Science 333:1011-1015.]。 CRASY数据由光谱数据构成（对应光谱轴1，例如光电离质谱），其测量值为相对于转动波包激发时刻的延迟时间的函数。由波包演化产生的信号调制，包含编码于该波包内的转动跃迁相关信息。对信号调制进行傅里叶变换后，可得到转动光谱（对应光谱轴2），其本质上与光谱轴1上观测到的物理属性相关联。 ------------------------------------------ CRASY 数据格式说明 ------------------------------------------ CRASY数据集由存储于单个目录或ZIP压缩包内的多个文件组成，文件名可表征文件内容。本文采用正则表达式说明文件名中编码的信息： TS_[s]+d：测量编号为d（每个延迟步长对应递增的编号） *rd*：重复编号d（仅适用于连续扫描场景） *wd*：对准信号（w1）与未对准参考信号（w2）的标签（仅在采集未对准参考信号的扫描任务中出现） *.hdr 文件存储头文件信息： 第1行：数据采集程序名称 第2行：当前延迟时间（单位：ps）[注：所用延迟台型号为Physik Instrumente MD-531，光束路径为16次折叠结构] 第3行：激光脉冲总数（本数据集已针对该n.o.l.s.完成信号求和） 第5行：测量开始的日期与时间 第6、7行：已废弃的探测器参数 第8行：数字化仪飞行时间采集延迟（单位：ns） 第9行：数字化仪飞行时间采集范围（单位：ns）[注：所用数字化仪为Fast Comtech 7886板卡，实际采集范围与设定范围不完全一致。采集分箱宽度为500 ps] 第10-12行：已废弃的扫描与校准参数 第13-19行：环境参数 第21、22行：电动激光反射镜位置（用于跟踪分子束） 第23行：振荡器跳变次数_n（每次跳变对应延迟 += n/Osc_freq） 第24行：振荡器频率 *.int 文件存储光谱数据（例如飞行时间质谱）： 文件前10个字节表示解压后光谱的总字节数。剩余数据采用zlib压缩格式存储16位分箱光谱数据。可通过zlib库（https://www.zlib.net/；函数'uncompress'）或Python中的zlib.decompress方法完成解压。